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

• ChemBase ID: 356755
• Molecular Formular: C27H29FN4O4
• Molecular Mass: 492.5419632
• Monoisotopic Mass: 492.21728365
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NC(Cc1ccc(F)cc1)C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NC(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C27H29FN4O4/c1-16(2)14-32-24(27(34)35-4)23(31-26(33)19-9-10-36-15-19)22-12-21(13-29-25(22)32)30-17(3)11-18-5-7-20(28)8-6-18/h5-10,12-13,15-17,30H,11,14H2,1-4H3,(H,31,33)
• InChIKey: VVDCDZVDQICSDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.134514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.5305543
• LogD (pH = 7.4): 5.5404387
• Log P: 5.5405746
• Molar Refractivity: 137.7274 cm^3
• Polarizability: 51.031807 Å^3
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 6.25
• LOG S: -7.44
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 8