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

• ChemBase ID: 395195
• Molecular Formular: C28H28F2N4O4
• Molecular Mass: 522.5431264
• Monoisotopic Mass: 522.20786184
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1cc(c(cc1)F)F)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc(c(c1)F)F)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C28H28F2N4O4/c1-37-13-12-34-26(28(36)38-2)25(33-24(35)11-9-18-6-4-3-5-7-18)21-15-20(17-32-27(21)34)31-16-19-8-10-22(29)23(30)14-19/h3-8,10,14-15,17,31H,9,11-13,16H2,1-2H3,(H,33,35)
• InChIKey: OVMXPQFEQVEXGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.374089
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.9631796
• LogD (pH = 7.4): 4.9711037
• Log P: 4.97125
• Molar Refractivity: 142.2083 cm^3
• Polarizability: 52.790806 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.13
• LOG S: -8.49
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10