N-[3-(pyrrolidine-1-carbonyl)-5-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]phenyl]pyridine-2-carboxamide

• ChemBase ID: 845342
• Molecular Formular: C26H25F3N4O2
• Molecular Mass: 482.4975096
• Monoisotopic Mass: 482.19296072
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNCc1cc(C(F)(F)F)ccc1)N1CCCC1
• Canonical SMILES: O=C(c1cc(CNCc2cccc(c2)C(F)(F)F)cc(c1)NC(=O)c1ccccn1)N1CCCC1
• InChI: InChI=1S/C26H25F3N4O2/c27-26(28,29)21-7-5-6-18(13-21)16-30-17-19-12-20(25(35)33-10-3-4-11-33)15-22(14-19)32-24(34)23-8-1-2-9-31-23/h1-2,5-9,12-15,30H,3-4,10-11,16-17H2,(H,32,34)
• InChIKey: XDNBHQFDXFHUOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(pyrrolidine-1-carbonyl)-5-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]phenyl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[3-(pyrrolidine-1-carbonyl)-5-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]phenyl]pyridine-2-carboxamide
• Synonyms: N-[3-(1-pyrrolidinylcarbonyl)-5-({[3-(trifluoromethyl)benzyl]amino}methyl)phenyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.835365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6781099
• LogD (pH = 7.4): 3.410275
• Log P: 4.097769
• Molar Refractivity: 129.3097 cm^3
• Polarizability: 47.30542 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -6.8
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7