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

• ChemBase ID: 62360
• Molecular Formular: C12H14F3N5
• Molecular Mass: 285.2682696
• Monoisotopic Mass: 285.12013013
• SMILES: c12c(nc(cc1C(F)(F)F)C1NCCCC1)[nH]nc2N
• Canonical SMILES: Nc1n[nH]c2c1c(cc(n2)C1CCCCN1)C(F)(F)F
• InChI: InChI=1S/C12H14F3N5/c13-12(14,15)6-5-8(7-3-1-2-4-17-7)18-11-9(6)10(16)19-20-11/h5,7,17H,1-4H2,(H3,16,18,19,20)
• InChIKey: ROHRMNCLHXDFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18381488
• PubChem SID: 162028099
• PubChem CID: 66509679

CALCULATED PROPERTIES

• Acid pKa: 13.504383
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0359372
• LogD (pH = 7.4): 0.62778586
• Log P: 1.7916205
• Molar Refractivity: 69.4695 cm^3
• Polarizability: 25.347733 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false