AT7519 trifluoroacetate - ≥98% , CAS No.1431697-85-6

CAS: 1431697-85-6 Cat. No.: A1324780 PubChem CID: 71576690

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CNCCC1NC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3Cl)Cl.C(=O)(C(F)(F)F)O
• IUPAC Name: 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• InChIKey: XTOQTRBZWZONHQ-UHFFFAOYSA-N
• INCHI: 1S/C16H17Cl2N5O2.C2HF3O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9;3-2(4,5)1(6)7/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24);(H,6,7)
• Isomeric SMILES: C1CNCCC1NC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3Cl)Cl.C(=O)(C(F)(F)F)O
• Alternate CAS: 1431697-85-6
• PubChem CID: 71576690

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Pyrazole-5-carboxamides 2-heteroaryl carboxamides Dichlorobenzenes Benzoyl derivatives Piperidines Aryl chlorides Vinylogous halides Vinylogous amides Alpha-halocarboxylic acids Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Dialkylamines Carboxylic acids Alkyl fluorides Organofluorides Hydrocarbon derivatives Organochlorides Carbonyl compounds Organic oxides
• Molecular Framework: Not available
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - 2-heteroaryl carboxamide - Pyrazole-5-carboxamide - Benzoyl - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Piperidine - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Azole - Heteroaromatic compound - Vinylogous amide - Pyrazole - Vinylogous halide - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Secondary amine - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Secondary aliphatic amine - Carboxylic acid - Carboxylic acid derivative - Organofluoride - Alkyl halide - Carbonyl group - Hydrocarbon derivative - Organic oxide - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring.
• 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

Chemical and Physical Properties

• Molecular Weight: 496.300 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 495.069 Da
• Monoisotopic Mass: 495.069 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 563.000
• 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: 2

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