WAY-311610 - 10mM in DMSO , CAS No.314051-55-3

CAS: 314051-55-3 Cat. No.: W423253 Fórmula: C₁₆H₁₃F₃N₄O₂ Peso molecular: 350.3 PubChem CID: 1070328

GRAU & PUREZA 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

11β-hydroxysteroid dehydrogenase type I modulator; sodium channel inhibitors.

Especificações

Especificações e pureza

10mM in DMSO

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Propriedades do produto

ALogP

3.119

Ligação rotativa

3

Nomes e identificadores

Pubchem Sid

528767847

Sorrisos canónicos

C1CCN(C1)C(=O)C2=NN3C(=CC(=NC3=C2)C4=CC=CO4)C(F)(F)F

IUPAC Name

[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone

InChIKey

YZEIHZPMIUPJRH-UHFFFAOYSA-N

INCHI

1S/C16H13F3N4O2/c17-16(18,19)13-8-10(12-4-3-7-25-12)20-14-9-11(21-23(13)14)15(24)22-5-1-2-6-22/h3-4,7-9H,1-2,5-6H2

SMILES isoméricas

C1CCN(C1)C(=O)C2=NN3C(=CC(=NC3=C2)C4=CC=CO4)C(F)(F)F

PubChem CID

1070328

Peso molecular

350.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyrazolopyrimidines
      • Subclass Pyrazolo[1,5-a]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyrazolopyrimidines
• Subclass: Pyrazolo[1,5-a]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolo[1,5-a]pyrimidines
• Alternative Parents: Pyrazole-5-carboxamides 2-heteroaryl carboxamides N-acylpyrrolidines Pyrimidines and pyrimidine derivatives Tertiary carboxylic acid amides Furans Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds Alkyl fluorides Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[1,5-a]pyrimidine - 2-heteroaryl carboxamide - N-acylpyrrolidine - Pyrazole-5-carboxamide - Pyrimidine - Azole - Furan - Pyrazole - Pyrrolidine - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Azacycle - Oxacycle - Carboxylic acid derivative - Alkyl fluoride - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as pyrazolo[1,5-a]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to and sharing exactly one nitrogen atom with a pyrimidine 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

Propriedades químicas e físicas

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 350.290 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 350.099 Da
• Monoisotopic Mass: 350.099 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 512.000
• 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