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

• ChemBase ID: 387294
• Molecular Formular: C28H29FN4O3
• Molecular Mass: 488.5532632
• Monoisotopic Mass: 488.22236903
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(Cc1ccc(F)cc1)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)CCc1ccccc1)cc(cn2)NC(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C28H29FN4O3/c1-18(15-20-9-12-21(29)13-10-20)31-22-16-23-25(26(28(35)36-3)33(2)27(23)30-17-22)32-24(34)14-11-19-7-5-4-6-8-19/h4-10,12-13,16-18,31H,11,14-15H2,1-3H3,(H,32,34)
• InChIKey: ZRSQBNQTSFDZCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.379022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.569837
• LogD (pH = 7.4): 5.580577
• Log P: 5.58076
• Molar Refractivity: 140.1222 cm^3
• Polarizability: 52.315163 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: 6.23
• LOG S: -8.64
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9