3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine

• ChemBase ID: 797901
• Molecular Formular: C21H22Cl2FN5O
• Molecular Mass: 450.3366832
• Monoisotopic Mass: 449.11854393
• SMILES: C[C@@H](Oc1cc(cnc1N)c1cn(nc1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl
• Canonical SMILES: Nc1ncc(cc1O[C@@H](c1c(Cl)ccc(c1Cl)F)C)c1cnn(c1)C1CCNCC1
• InChI: InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
• InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine
• IUPAC Traditional name: crizotinib
• Synonyms: Crizotinib

Database IDs

• CAS Number: 877399-52-5

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.118933685
• LogD (pH = 7.4): 0.9544419
• Log P: 3.5741167
• Molar Refractivity: 128.4316 cm^3
• Polarizability: 45.653618 Å^3
• Polar Surface Area: 77.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%