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

• ChemBase ID: 556272
• Molecular Formular: C25H24F2N4O4
• Molecular Mass: 482.4792664
• Monoisotopic Mass: 482.17656171
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1cc(cc(c1)F)F)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NCc1cc(F)cc(c1)F
• InChI: InChI=1S/C25H24F2N4O4/c1-14(2)12-31-22(25(33)34-3)21(30-24(32)16-4-5-35-13-16)20-9-19(11-29-23(20)31)28-10-15-6-17(26)8-18(27)7-15/h4-9,11,13-14,28H,10,12H2,1-3H3,(H,30,32)
• InChIKey: HAHUWWWMZVVVEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.134401
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.9696956
• LogD (pH = 7.4): 4.9779263
• Log P: 4.97804
• Molar Refractivity: 128.77 cm^3
• Polarizability: 47.158928 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: 5.44
• LOG S: -7.38
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 7