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

• ChemBase ID: 367315
• Molecular Formular: C24H29FN4O4
• Molecular Mass: 456.5098632
• Monoisotopic Mass: 456.21728365
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NCc1ccc(F)cc1)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3ccc(cc3)F)cnc2n(c1C(=O)OC)CCC(C)C
• InChI: InChI=1S/C24H29FN4O4/c1-15(2)9-10-29-22(24(31)33-4)21(28-20(30)14-32-3)19-11-18(13-27-23(19)29)26-12-16-5-7-17(25)8-6-16/h5-8,11,13,15,26H,9-10,12,14H2,1-4H3,(H,28,30)
• InChIKey: RQDTZJOKVFLDOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(4-fluorophenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(4-fluorophenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(4-fluorobenzyl)amino]-3-[(methoxyacetyl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.759871
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.02497
• LogD (pH = 7.4): 4.033124
• Log P: 4.0334115
• Molar Refractivity: 126.5011 cm^3
• Polarizability: 47.206253 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: 4.81
• LOG S: -6.76
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8