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Also known as: 622370-35-8, Ly686017, Vly-686, Ly-686017, Ny0coc51fi, (2-(1-(3,5-bis(trifluoromethyl)benzyl)-5-(pyridin-4-yl)-1h-1,2,3-triazol-4-yl)pyridin-3-yl)(2-chlorophenyl)methanone

Molecular Formula

C₂₈H₁₆ClF₆N₅O

Molecular Weight

587.9 g/mol

InChI Key

CAVRKWRKTNINFF-UHFFFAOYSA-N

FDA UNII

NY0COC51FI

Tradipitant is an orally bioavailable, centrally-acting, selective, neurokinin 1 receptor (NK1-receptor; NK1R; NK-1R) antagonist with potential anti-emetic, anti-pruritic and anti-inflammatory activities. Upon oral administration, tradipitant competitively binds to and blocks the activity of the NK1R in the central nervous system (CNS), thereby inhibiting the binding of the endogenous ligand and neuropeptide, substance P (SP; neurokinin-1; NK1). This inhibits SP/NK1-mediated signal transduction and may prevent both SP-induced emesis and pruritis. In addition, inhibition of SP/NK1R signaling also reduces neurogenic inflammation which is triggered by the release of neuropeptides, such as substance P, from nerve cells. NK1R is a G protein-coupled receptor (GPCR) that preferentially binds to SP, a neuropeptide secreted by neuronal cells and inflammatory cells.

1 2D Structure

Tradipitant

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]pyridin-3-yl]-(2-chlorophenyl)methanone

2.1.2 InChI

InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2

2.1.3 InChI Key

CAVRKWRKTNINFF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C(=C1)C(=O)C2=C(N=CC=C2)C3=C(N(N=N3)CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=CC=NC=C5)Cl

2.2 Other Identifiers

2.2.1 UNII

NY0COC51FI

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (2-chloro-phenyl)-(2-(5-pyridin-4-yl-1-(3,5-bistrifluoromethyl-benzyl)-1h-(1,2,3)triazol-4-yl)pyridin-3-yl)methanone

2. Ly686017

2.3.2 Depositor-Supplied Synonyms

1. 622370-35-8

2. Ly686017

3. Vly-686

4. Ly-686017

5. Ny0coc51fi

6. (2-(1-(3,5-bis(trifluoromethyl)benzyl)-5-(pyridin-4-yl)-1h-1,2,3-triazol-4-yl)pyridin-3-yl)(2-chlorophenyl)methanone

7. [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]pyridin-3-yl]-(2-chlorophenyl)methanone

8. Methanone, (2-(1-((3,5-bis(trifluoromethyl)phenyl)methyl)-5-(4-pyridinyl)-1h-1,2,3-triazol-4-yl)-3-pyridinyl)(2-chlorophenyl)-

9. Unii-ny0coc51fi

10. Tradipitant [usan:inn]

11. Tradipitant [usan]

12. Tradipitant(vly-686)

13. Tradipitant [inn]

14. Tradipitant (usan/inn)

15. Tradipitant [who-dd]

16. Gtpl9278

17. Schembl2898629

18. Vly686

19. Chembl3544984

20. Vly 686

21. Dtxsid801045805

22. Bcp30446

23. Mfcd28127604

24. Zinc43194077

25. Cs-8056

26. Db12580

27. Sb18893

28. Ac-36943

29. As-35293

30. Da-31788

31. Hy-16732

32. Ly 686017

33. Ft-0703806

34. A16918

35. D11728

36. A915947

37. Q1798493

38. Ly686017; Ly 686017; Ly686017; Vly 686; Vly686; Vly686

39. (2-(1-(3,5-bis(trifluoromethyl)benzyl)-5-pyridin-4-yl-1h-1,2,3-triazol-4-yl)pyridin-3-yl)(2-chlorophenyl)methanone

40. {2-[1-(3,5-bis-trifluoromethyl-benzyl)-5-pyridin-4-yl-1h-[1,2,3]triazol-4-yl]-pyridin-3-yl}-(2-chloro-phenyl)-methanone

41. {2-[1-(3,5-bistrifluoromethylbenzyl)-5-pyridin-4-yl-1h-[1,2,3]triazol-4-yl ]-pyridin-3-yl}-(2-chlorophenyl)-methanone

42. {2-[1-(3,5-bistrifluoromethylbenzyl)-5-pyridin-4-yl-1h-[1,2,3]triazol-4-yl]-pyridin-3-yl}-(2-chlorophenyl)-methanone

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₁₆ClF₆N₅O
Molecular Weight	587.9 g/mol
XLogP3	6.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	6
Exact Mass	587.0947568 g/mol
Monoisotopic Mass	587.0947568 g/mol
Topological Polar Surface Area	73.6 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	865
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