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

• ChemBase ID: 465823
• Molecular Formular: C30H33FN4O4
• Molecular Mass: 532.6058232
• Monoisotopic Mass: 532.24858378
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(Cc1ccc(F)cc1)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(Cc1ccc(cc1)F)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C30H33FN4O4/c1-20(17-22-9-12-23(31)13-10-22)33-24-18-25-27(34-26(36)14-11-21-7-5-4-6-8-21)28(30(37)39-3)35(15-16-38-2)29(25)32-19-24/h4-10,12-13,18-20,33H,11,14-17H2,1-3H3,(H,34,36)
• InChIKey: AVDMOHVVFDYQEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.374094
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.524105
• LogD (pH = 7.4): 5.533617
• Log P: 5.5337844
• Molar Refractivity: 151.1657 cm^3
• Polarizability: 56.69676 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 6.01
• LOG S: -8.59
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 11