methyl 5-{[(2-fluoro-5-methoxyphenyl)methyl]amino}-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 335624
• Molecular Formular: C29H31FN4O4
• Molecular Mass: 518.5792432
• Monoisotopic Mass: 518.23293371
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NCc1c(ccc(c1)OC)F)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COc1ccc(c(c1)CNc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(n2CC(C)C)C(=O)OC)F
• InChI: InChI=1S/C29H31FN4O4/c1-18(2)17-34-27(29(36)38-4)26(33-25(35)12-19-8-6-5-7-9-19)23-14-21(16-32-28(23)34)31-15-20-13-22(37-3)10-11-24(20)30/h5-11,13-14,16,18,31H,12,15,17H2,1-4H3,(H,33,35)
• InChIKey: NOZVKJQFBKNGSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(2-fluoro-5-methoxyphenyl)methyl]amino}-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(2-fluoro-5-methoxyphenyl)methyl]amino}-1-(2-methylpropyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(2-fluoro-5-methoxybenzyl)amino]-1-isobutyl-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.271817
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.5094857
• LogD (pH = 7.4): 5.5174284
• Log P: 5.5175867
• Molar Refractivity: 146.5548 cm^3
• Polarizability: 54.913624 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 6.22
• LOG S: -7.97
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8