1-(3,4-Difluorobenzyl)-2-oxo-N-(thiophen-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide , CAS No.1001413-87-1

CAS: 1001413-87-1 Cat. No.: D943662 Peso molecular: 360.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CN(C(=O)C(=C1)C(=O)NCC2=CC=CS2)CC3=CC(=C(C=C3)F)F
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• InChIKey: PHBCGVYCQGTFNF-UHFFFAOYSA-N
• INCHI: 1S/C18H14F2N2O2S/c19-15-6-5-12(9-16(15)20)11-22-7-1-4-14(18(22)24)17(23)21-10-13-3-2-8-25-13/h1-9H,10-11H2,(H,21,23)
• Peso molecular: 360.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives
        • Level5 Pyridinecarboxamides
          • Level6 Nicotinamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxamides
• Direct Parent: Nicotinamides
• Alternative Parents: Pyridinones Fluorobenzenes Dihydropyridines Aryl fluorides Vinylogous amides Thiophenes Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nicotinamide - Dihydropyridine - Fluorobenzene - Halobenzene - Pyridinone - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Hydropyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Lactam - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide 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

Propiedades químicas y físicas

• Peso molecular: 360.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 360.074 Da
• Monoisotopic Mass: 360.074 Da
• Topological Polar Surface Area: 77.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 581.000
• 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