methyl 3-acetamido-1-(oxolan-2-ylmethyl)-5-[(4,4,4-trifluorobutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 498374
• Molecular Formular: C20H25F3N4O4
• Molecular Mass: 442.4321096
• Monoisotopic Mass: 442.18278996
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CC(F)(F)F)C)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)C)cc(cn2)NC(CC(F)(F)F)C
• InChI: InChI=1S/C20H25F3N4O4/c1-11(8-20(21,22)23)25-13-7-15-16(26-12(2)28)17(19(29)30-3)27(18(15)24-9-13)10-14-5-4-6-31-14/h7,9,11,14,25H,4-6,8,10H2,1-3H3,(H,26,28)
• InChIKey: CBVFMSBYBXXYJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-acetamido-1-(oxolan-2-ylmethyl)-5-[(4,4,4-trifluorobutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-acetamido-1-(oxolan-2-ylmethyl)-5-[(4,4,4-trifluorobutan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-1-(tetrahydro-2-furanylmethyl)-5-[(3,3,3-trifluoro-1-methylpropyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.465222
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6413977
• LogD (pH = 7.4): 2.6505113
• Log P: 2.6506655
• Molar Refractivity: 109.3719 cm^3
• Polarizability: 40.27054 Å^3
• Polar Surface Area: 94.48 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: 2.6
• LOG S: -6.33
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7