2-{[4-(difluoromethyl)-2-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]sulfanyl}acetic acid

• ChemBase ID: 283637
• Molecular Formular: C10H9F2N3O2S
• Molecular Mass: 273.2591664
• Monoisotopic Mass: 273.03835398
• SMILES: c12c(nc(cc1C(F)F)SCC(=O)O)nn(c2)C
• Canonical SMILES: FC(c1cc(SCC(=O)O)nc2c1cn(n2)C)F
• InChI: InChI=1S/C10H9F2N3O2S/c1-15-3-6-5(9(11)12)2-7(13-10(6)14-15)18-4-8(16)17/h2-3,9H,4H2,1H3,(H,16,17)
• InChIKey: ZBTZPBODHHTKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(difluoromethyl)-2-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-(difluoromethyl)-2-methylpyrazolo[3,4-b]pyridin-6-yl]sulfanyl}acetic acid
• Synonyms: 2-{[4-(difluoromethyl)-2-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD09859245
• PubChem SID: 180669168
• PubChem CID: 25248305

CALCULATED PROPERTIES

• Acid pKa: 3.91611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0719531
• LogD (pH = 7.4): -1.5430447
• Log P: 1.6621772
• Molar Refractivity: 74.8441 cm^3
• Polarizability: 23.57738 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.036

Product Information

• Purity: 95%