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

• ChemBase ID: 537663
• Molecular Formular: C29H29FN4O5
• Molecular Mass: 532.5627632
• Monoisotopic Mass: 532.21219827
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1c(ccc(c1)OC)F)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COc1ccc(c(c1)CNc1cnc2c(c1)c(NC(=O)c1ccccc1)c(n2CC1CCCO1)C(=O)OC)F
• InChI: InChI=1S/C29H29FN4O5/c1-37-21-10-11-24(30)19(13-21)15-31-20-14-23-25(33-28(35)18-7-4-3-5-8-18)26(29(36)38-2)34(27(23)32-16-20)17-22-9-6-12-39-22/h3-5,7-8,10-11,13-14,16,22,31H,6,9,12,15,17H2,1-2H3,(H,33,35)
• InChIKey: PIMWDSUHUILISO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.082277
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.704046
• LogD (pH = 7.4): 4.71161
• Log P: 4.711707
• Molar Refractivity: 147.0139 cm^3
• Polarizability: 54.88063 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: 4.97
• LOG S: -7.82
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 8