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

• ChemBase ID: 53224
• Molecular Formular: C21H22Cl2FN5O
• Molecular Mass: 450.3366832
• Monoisotopic Mass: 449.11854393
• SMILES: c1cc(c(c(c1Cl)C(Oc1c(ncc(c1)c1cn(nc1)C1CCNCC1)N)C)Cl)F
• Canonical SMILES: Nc1ncc(cc1OC(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)
• InChIKey: KTEIFNKAUNYNJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 877400-66-3
• MDL Number: MFCD14708244
• PubChem SID: 162057987
• PubChem CID: 11597571

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%