methyl 5-{[(2-fluorophenyl)methyl]amino}-3-(furan-3-amido)-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 612202
• Molecular Formular: C25H25FN4O4
• Molecular Mass: 464.4888032
• Monoisotopic Mass: 464.18598352
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1c(F)cccc1)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NCc1ccccc1F
• InChI: InChI=1S/C25H25FN4O4/c1-15(2)13-30-22(25(32)33-3)21(29-24(31)17-8-9-34-14-17)19-10-18(12-28-23(19)30)27-11-16-6-4-5-7-20(16)26/h4-10,12,14-15,27H,11,13H2,1-3H3,(H,29,31)
• InChIKey: KZCDICUDYJQEAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(2-fluorophenyl)methyl]amino}-3-(furan-3-amido)-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(2-fluorophenyl)methyl]amino}-3-(furan-3-amido)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(2-fluorobenzyl)amino]-3-(3-furoylamino)-1-isobutyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.134393
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.8272862
• LogD (pH = 7.4): 4.835228
• Log P: 4.835338
• Molar Refractivity: 128.5536 cm^3
• Polarizability: 47.433796 Å^3
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.29
• LOG S: -6.91
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 7