methyl 5-{[(2-chloro-6-fluorophenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 348849
• Molecular Formular: C24H28ClFN4O4
• Molecular Mass: 490.9549232
• Monoisotopic Mass: 490.1783113
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NCc1c(F)cccc1Cl)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3c(F)cccc3Cl)cnc2n(c1C(=O)OC)CCC(C)C
• InChI: InChI=1S/C24H28ClFN4O4/c1-14(2)8-9-30-22(24(32)34-4)21(29-20(31)13-33-3)16-10-15(11-28-23(16)30)27-12-17-18(25)6-5-7-19(17)26/h5-7,10-11,14,27H,8-9,12-13H2,1-4H3,(H,29,31)
• InChIKey: VXZNJLJUZULYTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(2-chloro-6-fluorophenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(2-chloro-6-fluorophenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(2-chloro-6-fluorobenzyl)amino]-3-[(methoxyacetyl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.75987
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.629491
• LogD (pH = 7.4): 4.637175
• Log P: 4.6374564
• Molar Refractivity: 131.3059 cm^3
• Polarizability: 49.122093 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.52
• LOG S: -7.39
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8