methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(4,4,4-trifluorobutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 398392
• Molecular Formular: C24H27F3N4O4
• Molecular Mass: 492.4907896
• Monoisotopic Mass: 492.19844002
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CC(F)(F)F)C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1ccc(cc1)OC)ncc(c2)NC(CC(F)(F)F)C
• InChI: InChI=1S/C24H27F3N4O4/c1-14(12-24(25,26)27)29-17-11-19-20(30-15(2)32)21(23(33)35-4)31(22(19)28-13-17)10-9-16-5-7-18(34-3)8-6-16/h5-8,11,13-14,29H,9-10,12H2,1-4H3,(H,30,32)
• InChIKey: CVNDOIHKBQRBSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(4,4,4-trifluorobutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(4,4,4-trifluorobutan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-1-[2-(4-methoxyphenyl)ethyl]-5-[(3,3,3-trifluoro-1-methylpropyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467034
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.1282887
• LogD (pH = 7.4): 4.137844
• Log P: 4.138004
• Molar Refractivity: 126.948 cm^3
• Polarizability: 46.701084 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.37
• LOG S: -7.25
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8