1-(1,1-dioxo-1λ6-thiolan-3-yl)-6-(4-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 115353
• Molecular Formular: C18H16FN3O4S
• Molecular Mass: 389.4007432
• Monoisotopic Mass: 389.08455523
• SMILES: c12n(nc(c1c(cc(n2)c1ccc(cc1)F)C(=O)O)C)C1CS(=O)(=O)CC1
• Canonical SMILES: Fc1ccc(cc1)c1cc(C(=O)O)c2c(n1)n(nc2C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H16FN3O4S/c1-10-16-14(18(23)24)8-15(11-2-4-12(19)5-3-11)20-17(16)22(21-10)13-6-7-27(25,26)9-13/h2-5,8,13H,6-7,9H2,1H3,(H,23,24)
• InChIKey: KSWUFBUPGXIKIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-6-(4-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)-6-(4-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08493738
• PubChem SID: 162100242
• PubChem CID: 16325618

CALCULATED PROPERTIES

• Acid pKa: 3.5177119
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6683437
• LogD (pH = 7.4): -2.0580359
• Log P: 1.1726794
• Molar Refractivity: 106.4641 cm^3
• Polarizability: 38.644474 Å^3
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.90653

Product Information

• Purity: 95+%