CID 9937921 , CAS No.292135-59-2

CAS: 292135-59-2 Cat. No.: C1295312 Fórmula: C25H21ClF4N4O3S Peso molecular: 568.97 PubChem CID: 9937921

Storage

Room temperature

Shipped In

Normal

Specifications

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Tipo de ação

INHIBITOR

Nomes e identificadores

Sorrisos canónicos

CS(=O)(=O)C1=CC=CC=C1C2=CC(=C(C=C2)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)CN)C(F)(F)F)F.Cl

IUPAC Name

2-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide;hydrochloride

InChIKey

LJBVKRYJJZQKGE-UHFFFAOYSA-N

INCHI

1S/C25H20F4N4O3S.ClH/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30;/h2-13H,14,30H2,1H3,(H,31,34);1H

SMILES isoméricas

CS(=O)(=O)C1=CC=CC=C1C2=CC(=C(C=C2)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)CN)C(F)(F)F)F.Cl

PubChem CID

9937921

Peso molecular

568.97

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Biphenyls and derivatives Phenylpyrazoles Benzenesulfonyl compounds Pyrazole-5-carboxamides Phenylmethylamines 2-heteroaryl carboxamides Benzylamines Aralkylamines Fluorobenzenes Aryl fluorides Sulfones Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Monoalkylamines Organic oxides Organofluorides Alkyl fluorides Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Biphenyl - Phenylpyrazole - Benzenesulfonyl group - 2-heteroaryl carboxamide - Pyrazole-5-carboxamide - Benzylamine - Phenylmethylamine - Fluorobenzene - Aralkylamine - Halobenzene - Aryl fluoride - Aryl halide - Sulfonyl - Sulfone - Heteroaromatic compound - Pyrazole - Azole - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organohalogen compound - Primary aliphatic amine - Organosulfur compound - Hydrochloride - Amine - Alkyl halide - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl fluoride - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 569.000 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 568.096 Da
• Monoisotopic Mass: 568.096 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 899.000
• 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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