1-{4-[2-(4-{1-[3-(trifluoromethyl)-7H,8H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl}phenoxy)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 313047
• Molecular Formular: C25H32F3N7O2
• Molecular Mass: 519.5624896
• Monoisotopic Mass: 519.25695796
• SMILES: c1c(ccc(c1)OCCN1CCN(CC1)C(=O)C)C1CCN(CC1)C1=Nn2c(CC1)nnc2C(F)(F)F
• Canonical SMILES: CC(=O)N1CCN(CC1)CCOc1ccc(cc1)C1CCN(CC1)C1=Nn2c(CC1)nnc2C(F)(F)F
• InChI: InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3
• InChIKey: JMEYDSHPKCSIJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(4-{1-[3-(trifluoromethyl)-7H,8H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl}phenoxy)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[2-(4-{1-[3-(trifluoromethyl)-7H,8H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl}phenoxy)ethyl]piperazin-1-yl}ethanone
• Synonyms: AZD3514

Database IDs

• CAS Number: 1240299-33-5

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.25631
• LogD (pH = 7.4): 0.7491041
• Log P: 0.878008
• Molar Refractivity: 135.4845 cm^3
• Polarizability: 49.384396 Å^3
• Polar Surface Area: 79.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Androgen Receptor

Product Information

• Salt Data: Free Base