N-[3-(dimethylcarbamoyl)-5-({[1-(2-fluorophenyl)propan-2-yl]amino}methyl)phenyl]pyridine-2-carboxamide

• ChemBase ID: 723641
• Molecular Formular: C25H27FN4O2
• Molecular Mass: 434.5058832
• Monoisotopic Mass: 434.21180434
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNC(Cc1c(F)cccc1)C)N(C)C
• Canonical SMILES: CC(Cc1ccccc1F)NCc1cc(cc(c1)C(=O)N(C)C)NC(=O)c1ccccn1
• InChI: InChI=1S/C25H27FN4O2/c1-17(12-19-8-4-5-9-22(19)26)28-16-18-13-20(25(32)30(2)3)15-21(14-18)29-24(31)23-10-6-7-11-27-23/h4-11,13-15,17,28H,12,16H2,1-3H3,(H,29,31)
• InChIKey: HALFDGHQOHGZNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylcarbamoyl)-5-({[1-(2-fluorophenyl)propan-2-yl]amino}methyl)phenyl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[3-(dimethylcarbamoyl)-5-({[1-(2-fluorophenyl)propan-2-yl]amino}methyl)phenyl]pyridine-2-carboxamide
• Synonyms: N-[3-[(dimethylamino)carbonyl]-5-({[2-(2-fluorophenyl)-1-methylethyl]amino}methyl)phenyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 46.618378 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.839396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.70469
• LogD (pH = 7.4): 2.2750213
• Log P: 3.662061
• Molar Refractivity: 125.1852 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2
• Log P: 2.77
• LOG S: -5.13