6-(3,5-difluorophenyl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase ID: 837902
• Molecular Formular: C21H25F2N3O
• Molecular Mass: 373.4395064
• Monoisotopic Mass: 373.19656888
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)cnc(c2cc(cc(c2)F)F)cc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C21H25F2N3O/c1-14(2)12-26-6-5-15(13-26)10-25-21(27)16-3-4-20(24-11-16)17-7-18(22)9-19(23)8-17/h3-4,7-9,11,14-15H,5-6,10,12-13H2,1-2H3,(H,25,27)
• InChIKey: FMGYMKYHMRHEKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,5-difluorophenyl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-(3,5-difluorophenyl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• Synonyms: 6-(3,5-difluorophenyl)-N-[(1-isobutylpyrrolidin-3-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.920023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.029480522
• LogD (pH = 7.4): 1.039664
• Log P: 3.4770675
• Molar Refractivity: 102.3867 cm^3
• Polarizability: 39.890266 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.72
• LOG S: -5.1
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6