4-butoxy-5-(2,6-difluoro-4-methylbenzoyl)-1H-pyrazolo[3,4-b]pyridine

• ChemBase ID: 312724
• Molecular Formular: C18H17F2N3O2
• Molecular Mass: 345.3432864
• Monoisotopic Mass: 345.12888324
• SMILES: C(=O)(c1c(cc(cc1F)C)F)c1c(c2c(nc1)[nH]nc2)OCCCC
• Canonical SMILES: CCCCOc1c(cnc2c1cn[nH]2)C(=O)c1c(F)cc(cc1F)C
• InChI: InChI=1S/C18H17F2N3O2/c1-3-4-5-25-17-11(8-21-18-12(17)9-22-23-18)16(24)15-13(19)6-10(2)7-14(15)20/h6-9H,3-5H2,1-2H3,(H,21,22,23)
• InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxy-5-(2,6-difluoro-4-methylbenzoyl)-1H-pyrazolo[3,4-b]pyridine
• IUPAC Traditional name: 4-butoxy-5-(2,6-difluoro-4-methylbenzoyl)-1H-pyrazolo[3,4-b]pyridine
• Synonyms: BMS-265246

Database IDs

• CAS Number: 582315-72-8

CALCULATED PROPERTIES

• Acid pKa: 8.691506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.870212
• LogD (pH = 7.4): 3.8493948
• Log P: 3.8705034
• Molar Refractivity: 90.2551 cm^3
• Polarizability: 33.92228 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: CDK

Product Information

• Salt Data: Free Base