5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide

• ChemBase ID: 5599
• Molecular Formular: C21H17F3N4O2
• Molecular Mass: 414.3804896
• Monoisotopic Mass: 414.13036046
• SMILES: FC(F)(F)c1cc(ccc1)NC(=O)c1cc(c(cc1)C)Nc1cc(cnc1)C(=O)N
• Canonical SMILES: O=C(c1ccc(c(c1)Nc1cncc(c1)C(=O)N)C)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H17F3N4O2/c1-12-5-6-13(8-18(12)27-17-7-14(19(25)29)10-26-11-17)20(30)28-16-4-2-3-15(9-16)21(22,23)24/h2-11,27H,1H3,(H2,25,29)(H,28,30)
• InChIKey: SAAYRHKJHDIDPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide
• Synonyms: 5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide

Database IDs

• PubChem SID: 160969027; 99444441
• PubChem CID: 24875320

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.554164
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.5201867
• LogD (pH = 7.4): 3.5291498
• Log P: 3.5292943
• Molar Refractivity: 108.0141 cm^3
• Polarizability: 38.44919 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.29
• LOG S: -5.26
• Solubility (Water): 2.28e-03 g/l

DETAILS

DrugBank - DB07970

Drug information: experimental