methyl 5-{[(2,4-difluorophenyl)methyl]amino}-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 316446
• Molecular Formular: C28H28F2N4O3
• Molecular Mass: 506.5437264
• Monoisotopic Mass: 506.21294722
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NCc1c(cc(cc1)F)F)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)Cc1ccccc1)cc(cn2)NCc1ccc(cc1F)F
• InChI: InChI=1S/C28H28F2N4O3/c1-17(2)16-34-26(28(36)37-3)25(33-24(35)11-18-7-5-4-6-8-18)22-13-21(15-32-27(22)34)31-14-19-9-10-20(29)12-23(19)30/h4-10,12-13,15,17,31H,11,14,16H2,1-3H3,(H,33,35)
• InChIKey: LFCLWUAOJDLDET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(2,4-difluorophenyl)methyl]amino}-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(2,4-difluorophenyl)methyl]amino}-1-(2-methylpropyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(2,4-difluorobenzyl)amino]-1-isobutyl-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.271817
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.8098493
• LogD (pH = 7.4): 5.8178015
• Log P: 5.8179603
• Molar Refractivity: 140.308 cm^3
• Polarizability: 52.07141 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 6.31
• LOG S: -8.54
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8