PF 04457845

Synopsis, Chemistry

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Also known as: Pf-04457845, 1020315-31-4, Pf 04457845, Pf04457845, H4c81m8yyw, Chembl1651534

Molecular Formula

C₂₃H₂₀F₃N₅O₂

Molecular Weight

455.4 g/mol

InChI Key

BATCTBJIJJEPHM-UHFFFAOYSA-N

FDA UNII

H4C81M8YYW

PF-04457845 is under investigation in Fear Conditioning. PF-04457845 has been investigated for the treatment of Tourette Syndrome and Cannabis Dependence.

1 2D Structure

PF-04457845

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide

2.1.2 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)

2.1.3 InChI Key

BATCTBJIJJEPHM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCC1=CC2=CC(=CC=C2)OC3=NC=C(C=C3)C(F)(F)F)C(=O)NC4=NN=CC=C4

2.2 Other Identifiers

2.2.1 UNII

H4C81M8YYW

2.3 Synonyms

2.3.1 MeSH Synonyms

1. N-pyridazin-3-yl-4-(3-((5-(trifluoromethyl)pyridin-2-yl)oxy)benzylidene)piperidine-1-carboxamide

2. Pf 04457845

3. Pf-04457845

4. Pf04457845

2.3.2 Depositor-Supplied Synonyms

1. Pf-04457845

2. 1020315-31-4

3. Pf 04457845

4. Pf04457845

5. H4c81m8yyw

6. Chembl1651534

7. 1-piperidinecarboxamide, N-3-pyridazinyl-4-((3-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenyl)methylene)-

8. 1-piperidinecarboxamide, N-3-pyridazinyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylene]-

9. N-pyridazin-3-yl-4-((3-(5-(trifluoromethyl)pyridin-2-yl)oxyphenyl)methylidene)piperidine-1-carboxamide

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

11. N-pyridazin-3-yl-4-[(3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl)methylidene]piperidine-1-carboxamide

12. 1-piperidinecarboxamide, N-3-pyridazinyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylene]-;1-piperidinecarboxamide, N-3-pyridazinyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylene]-

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

14. Unii-h4c81m8yyw

15. Compound 23 [pmid: 21666860]

16. Gtpl6694

17. Schembl1010408

18. Dtxsid00144539

19. Bcp05805

20. Ex-a2309

21. Bdbm50335377

22. Mfcd18782721

23. S2421

24. Zinc66111849

25. Akos027338651

26. Cs-0868

27. Db12012

28. Sb17493

29. Ncgc00378983-01

30. Ncgc00378983-03

31. Ac-36022

32. As-74797

33. Hy-14376

34. Pf-4457845

35. A855972

36. Pf-04457845, >=98% (hplc)

37. Q7119045

38. N-3-pyridazinyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylene]-1-piperidinecarboxamide

39. N-pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxami

2.4 Create Date

2008-05-05

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₀F₃N₅O₂
Molecular Weight	455.4 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	455.15690938 g/mol
Monoisotopic Mass	455.15690938 g/mol
Topological Polar Surface Area	80.2 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	680
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1