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

• ChemBase ID: 95897
• Molecular Formular: C18H12ClF6N5O2
• Molecular Mass: 479.7635992
• Monoisotopic Mass: 479.05837165
• SMILES: n1c(c2c(ncc(c2Cl)C(=O)NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)n1C)C
• Canonical SMILES: O=C(NC(=O)c1cnc2c(c1Cl)c(C)nn2C)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C18H12ClF6N5O2/c1-7-12-13(19)11(6-26-14(12)30(2)29-7)15(31)28-16(32)27-10-4-8(17(20,21)22)3-9(5-10)18(23,24)25/h3-6H,1-2H3,(H2,27,28,31,32)
• InChIKey: NPMKARHULNASDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00113255
• PubChem SID: 162082546
• PubChem CID: 2780603

CALCULATED PROPERTIES

• Acid pKa: 7.032946
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7952123
• LogD (pH = 7.4): 3.2968822
• Log P: 3.8078327
• Molar Refractivity: 114.2046 cm^3
• Polarizability: 36.75602 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true