N-(pyridazin-3-yl)-4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methylidene]piperidine-1-carboxamide

• ChemBase ID: 128901
• Molecular Formular: C23H20F3N5O2
• Molecular Mass: 455.4324096
• Monoisotopic Mass: 455.15690957
• SMILES: n1ncccc1NC(=O)N1CC/C(=C/c2cc(ccc2)Oc2ccc(cn2)C(F)(F)F)/CC1
• Canonical SMILES: O=C(N1CC/C(=C/c2cccc(c2)Oc2ccc(cn2)C(F)(F)F)/CC1)Nc1cccnn1
• InChI: InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)
• InChIKey: BATCTBJIJJEPHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridazin-3-yl)-4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methylidene]piperidine-1-carboxamide
• IUPAC Traditional name: N-(pyridazin-3-yl)-4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methylidene]piperidine-1-carboxamide
• Synonyms: PF-04457845

Database IDs

• PubChem SID: 162223203
• PubChem CID: 24771824
• CHEMBL: 1651534
• Wikipedia Title: PF-04457845

CALCULATED PROPERTIES

• Acid pKa: 11.225453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8695436
• LogD (pH = 7.4): 3.869515
• Log P: 3.8695772
• Molar Refractivity: 120.0187 cm^3
• Polarizability: 42.965946 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Investigational New Drug