Pyr6 - Moligand™,≥98% , CAS No.245747-08-4

CAS: 245747-08-4 Cat. No.: P646980 Formula: C₁₇H₉F₇N₄O Molecular Weight: 418.27 EC Number: 808-615-3 PubChem CID: 10598093

GRADE & PURITY Moligand™, ≥98%

Synonyms

AKOS030526749 | XZIQSOZOLJJMFN-UHFFFAOYSA-N | BDBM50450630 | PYR6 | n-[4-[3,5-bis(trifluoromethyl)-1h-pyrazol-1-yl]phenyl]-3-fluoro-4-pyridinecarboxamide | NCGC00390662-01 | PD012839 | SCHEMBL7325729 | N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Pyr6 对 RBL SOCE 的效力比对 TRPC3 ROCE 的效力高 37 倍。Pyr6 is a selective store operated calcium entry (SOCE) inhibitor with an IC50 of 0.49 μM. Pyr6 displays 37-fold higher potency for RBL SOCE than for TRPC3 ROCE.

Specifications

Synonyms

AKOS030526749 | XZIQSOZOLJJMFN-UHFFFAOYSA-N | BDBM50450630 | PYR6 | n-[4-[3,5-bis(trifluoromethyl)-1h-pyrazol-1-yl]phenyl]-3-fluoro-4-pyridinecarboxamide | NCGC00390662-01 | PD012839 | SCHEMBL7325729 | N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-

Specifications & Purity

Moligand™,≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1NC(=O)C2=C(C=NC=C2)F)N3C(=CC(=N3)C(F)(F)F)C(F)(F)F
• IUPAC Name: N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-fluoropyridine-4-carboxamide
• InChIKey: XZIQSOZOLJJMFN-UHFFFAOYSA-N
• INCHI: 1S/C17H9F7N4O/c18-12-8-25-6-5-11(12)15(29)26-9-1-3-10(4-2-9)28-14(17(22,23)24)7-13(27-28)16(19,20)21/h1-8H,(H,26,29)
• Isomeric SMILES: C1=CC(=CC=C1NC(=O)C2=C(C=NC=C2)F)N3C(=CC(=N3)C(F)(F)F)C(F)(F)F
• PubChem CID: 10598093
• Molecular Weight: 418.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Phenylpyrazoles Pyridinecarboxamides Aryl fluorides Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Phenylpyrazole - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - Aryl fluoride - Aryl halide - Pyridine - Azole - Heteroaromatic compound - Pyrazole - Vinylogous halide - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Homo sapiens (32628 Activities)

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U2OS (164939 Activities)

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HEK293 (82097 Activities)

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TRPC3 Tchem Short transient receptor potential channel 3 (70 Activities)

Discover Target: TRPC3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HEK-293T (167025 Activities)

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ORAI1 Tchem ORAI1/STIM1 (242 Activities)

Discover Target: ORAI1

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Associated Targets(non-human)

Human immunodeficiency virus 1 (70413 Activities)

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Trpm8 Transient receptor potential cation channel subfamily M member 8 (889 Activities)

Discover Target: Trpm8

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Trpv1 Transient receptor potential cation channel subfamily V member 1 (45 Activities)

Discover Target: Trpv1

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : ≥ 100 mg/mL (239.08 mM)
• Molecular Weight: 418.270 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 418.066 Da
• Monoisotopic Mass: 418.066 Da
• Topological Polar Surface Area: 59.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 577.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 245747-08-4, the molecular formula is C17H9F7N4O, and the molecular weight is 418.27 g/mol. InChIKey XZIQSOZOLJJMFN-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.