PF-04457845   

GtoPdb Ligand ID: 6694

Synonyms: compound 23 [PMID: 21666860] | PF04457845
Compound class: Synthetic organic
Comment: PF-04457845 is a highly selective, irreversible, covalent inactivator of fatty acid amide hydrolase (FAAH) [2], that is being investigated in clinical trials. It is one example from a dense analogoue series from patents (see 'Similar Compounds' in PubChem).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 80.24
Molecular weight 455.16
XLogP 3.74
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(N1CCC(=Cc2cccc(c2)Oc2ccc(cn2)C(F)(F)F)CC1)Nc1cccnn1
Isomeric SMILES O=C(N1CCC(=Cc2cccc(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)
InChI Key BATCTBJIJJEPHM-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide
Synonyms
compound 23 [PMID: 21666860] | PF04457845
Database Links
CAS Registry No. 1020315-31-4 (source: PubChem)
ChEMBL Ligand CHEMBL1651534
GtoPdb PubChem SID 178103305
PubChem CID 24771824
Search Google for chemical match using the InChIKey BATCTBJIJJEPHM-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BATCTBJIJJEPHM
Search UniChem for chemical match using the InChIKey BATCTBJIJJEPHM-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone BATCTBJIJJEPHM
Wikipedia PF-04457845

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PF 04457845
Cat. No. 6374