3-{4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carbonyl}-1-(4-fluorophenyl)urea

• ChemBase ID: 95898
• Molecular Formular: C16H13ClFN5O2
• Molecular Mass: 361.7581232
• Monoisotopic Mass: 361.07418058
• SMILES: n1c(c2c(ncc(c2Cl)C(=O)NC(=O)Nc2ccc(cc2)F)n1C)C
• Canonical SMILES: O=C(NC(=O)c1cnc2c(c1Cl)c(C)nn2C)Nc1ccc(cc1)F
• InChI: InChI=1S/C16H13ClFN5O2/c1-8-12-13(17)11(7-19-14(12)23(2)22-8)15(24)21-16(25)20-10-5-3-9(18)4-6-10/h3-7H,1-2H3,(H2,20,21,24,25)
• InChIKey: VUECVFJVLYZIRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carbonyl}-1-(4-fluorophenyl)urea
• IUPAC Traditional name: 3-{4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl}-1-(4-fluorophenyl)urea
• Synonyms: N-[(4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl)carbonyl]-N'-(4-fluorophenyl)urea

Database IDs

• MDL Number: MFCD00113271
• PubChem SID: 162082547
• PubChem CID: 2780604

CALCULATED PROPERTIES

• Acid pKa: 7.0414567
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1824565
• LogD (pH = 7.4): 1.6896073
• Log P: 2.1948378
• Molar Refractivity: 102.4736 cm^3
• Polarizability: 33.77353 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true