6-(piperidin-3-yl)-N-(propan-2-yl)-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-amine

• ChemBase ID: 62356
• Molecular Formular: C15H20F3N5
• Molecular Mass: 327.3480096
• Monoisotopic Mass: 327.16708033
• SMILES: c12c(n[nH]c1nc(cc2C(F)(F)F)C1CNCCC1)NC(C)C
• Canonical SMILES: CC(Nc1n[nH]c2c1c(cc(n2)C1CCCNC1)C(F)(F)F)C
• InChI: InChI=1S/C15H20F3N5/c1-8(2)20-13-12-10(15(16,17)18)6-11(21-14(12)23-22-13)9-4-3-5-19-7-9/h6,8-9,19H,3-5,7H2,1-2H3,(H2,20,21,22,23)
• InChIKey: XKUBZZOCRNJHTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperidin-3-yl)-N-(propan-2-yl)-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC Traditional name: N-isopropyl-6-(piperidin-3-yl)-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-amine
• Synonyms: Isopropyl-(6-piperidin-3-yl-4-trifluoromethyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-amine

Database IDs

• MDL Number: MFCD19691434
• PubChem SID: 162028095
• PubChem CID: 66509678

CALCULATED PROPERTIES

• Acid pKa: 13.46942
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6400239
• LogD (pH = 7.4): 0.31932086
• Log P: 2.55542
• Molar Refractivity: 84.3863 cm^3
• Polarizability: 30.725918 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false