2-chloro-N-(2,4-difluorophenyl)pyridine-3-carboxamide

• ChemBase ID: 95882
• Molecular Formular: C12H7ClF2N2O
• Molecular Mass: 268.6465864
• Monoisotopic Mass: 268.02149697
• SMILES: N(c1ccc(cc1F)F)C(=O)c1c(nccc1)Cl
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C12H7ClF2N2O/c13-11-8(2-1-5-16-11)12(18)17-10-4-3-7(14)6-9(10)15/h1-6H,(H,17,18)
• InChIKey: VXHSATAEEHCPFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,4-difluorophenyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-(2,4-difluorophenyl)pyridine-3-carboxamide
• Synonyms: 2-chloro-N-(2,4-difluorophenyl)nicotinamide

Database IDs

• MDL Number: MFCD01327751
• PubChem SID: 162082531
• PubChem CID: 736735

CALCULATED PROPERTIES

• Acid pKa: 8.515737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.956685
• LogD (pH = 7.4): 2.9266815
• Log P: 2.957084
• Molar Refractivity: 65.7335 cm^3
• Polarizability: 23.488409 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true