methyl 3-benzamido-5-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 826796
• Molecular Formular: C29H29FN4O5
• Molecular Mass: 532.5627632
• Monoisotopic Mass: 532.21219827
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1cc(c(cc1)F)OC)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCc1ccc(c(c1)OC)F
• InChI: InChI=1S/C29H29FN4O5/c1-37-24-13-18(10-11-23(24)30)15-31-20-14-22-25(33-28(35)19-7-4-3-5-8-19)26(29(36)38-2)34(27(22)32-16-20)17-21-9-6-12-39-21/h3-5,7-8,10-11,13-14,16,21,31H,6,9,12,15,17H2,1-2H3,(H,33,35)
• InChIKey: BHXXQKRXLMTZHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzamido-5-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-benzamido-5-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(benzoylamino)-5-[(4-fluoro-3-methoxybenzyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.082287
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.703746
• LogD (pH = 7.4): 4.711606
• Log P: 4.711707
• Molar Refractivity: 147.0139 cm^3
• Polarizability: 54.881294 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.77
• LOG S: -8.06
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 8