Tropifexor

Synopsis, Chemistry

DEVELOPMENTS

1 Drug(s) in Development

1 Drug(s) in Development

DIGITAL CONTENT

3 News

3 News

Product Search

API SUPPLIERS

API Suppliers

US DMFs Filed

CEP/COS Certifications

JDMFs Filed

Other Certificates

Other Suppliers

API REF. PRICE (USD / KG)

API Market Place

INTERMEDIATES

DOSSIERS // FDF

USA (Orange Book)

Europe

Canada

Australia

South Africa

Uploaded Dossiers

GLOBAL SALES (USD Million)

U.S. Medicaid

Annual Reports

FDF Market Place

EXCIPIENTS

PATENTS & EXCLUSIVITIES

USFDA Orange Book Patents

USFDA Exclusivities

DIGITAL CONTENT

Blog #PharmaFlow

News

REF STANDARD

EDQM

USP

Other Listed Suppliers

SERVICES

Also known as: 1383816-29-2, Ljn452, Nvp-ljn452-nxa, Ljn-452, Tropifexor [inn], Tropifexor [usan]

Molecular Formula

C₂₉H₂₅F₄N₃O₅S

Molecular Weight

603.6 g/mol

InChI Key

VYLOOGHLKSNNEK-JWTNVVGKSA-N

FDA UNII

NMZ08KM76Z

1 2D Structure

Tropifexor

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

2.1.2 InChI

InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18?

2.1.3 InChI Key

VYLOOGHLKSNNEK-JWTNVVGKSA-N

2.1.4 Canonical SMILES

C1CC1C2=C(C(=NO2)C3=CC=CC=C3OC(F)(F)F)COC4CC5CCC(C4)N5C6=NC7=C(C=C(C=C7S6)C(=O)O)F

2.1.5 Isomeric SMILES

C1C[C@H]2CC(C[C@@H]1N2C3=NC4=C(C=C(C=C4S3)C(=O)O)F)OCC5=C(ON=C5C6=CC=CC=C6OC(F)(F)F)C7CC7

2.2 Other Identifiers

2.2.1 UNII

NMZ08KM76Z

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-((1r,5s)-3-((5-cyclopropyl-3-(2-(trifluoromethoxy)phenyl)-1,2-oxazol-4-yl)methoxy)-8-azabicyclo(3.2.1)octan-8-yl)-4-fluoro-1,3-benzothiazole-6-carboxylic Acid

2. Ljn452

2.3.2 Depositor-Supplied Synonyms

1. 1383816-29-2

2. Ljn452

3. Nvp-ljn452-nxa

4. Ljn-452

5. Tropifexor [inn]

6. Tropifexor [usan]

7. Tropifexor (ljn452)

8. Nmz08km76z

9. 2-[(1r,3r,5s)-3-({5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl}methoxy)-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic Acid

10. Tropifexor (usan)

11. Rel-2-((1r,3r,5s)-3-((5-cyclopropyl-3-(2-(trifluoromethoxy)phenyl)isoxazol-4-yl)methoxy)-8-azabicyclo[3.2.1]octan-8-yl)-4-fluorobenzo[d]thiazole-6-carboxylic Acid

12. 2-((1r,5s)-3-((5-cyclopropyl-3-(2-(trifluoromethoxy)phenyl)-1,2-oxazol-4-yl)methoxy)-8-azabicyclo(3.2.1)octan-8-yl)-4-fluoro-1,3-benzothiazole-6-carboxylic Acid

13. 2-[(1r,5s)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic Acid

14. Ljn452; Tropifexor

15. Tropifexor [usan:inn]

16. Unii-nmz08km76z

17. Gtpl9725

18. Chembl4298169

19. Schembl17848159

20. Schembl19178329

21. Schembl20788139

22. Dtxsid001100225

23. Amy16804

24. Ex-a1934

25. Bdbm50527040

26. Mfcd31619256

27. S8733

28. Who 10443

29. Akos037648712

30. Compound 1 [pmid: 29148806]

31. Cs-8153

32. Ac-30341

33. Bs-15324

34. Hy-107418

35. D11548

36. F53709

37. A903437

38. 1383819-10-0

39. 2-((1r,3r,5s)-3-((5-cyclopropyl-3-(2-(trifluoromethoxy)phenyl)-1,2-oxazol-4-yl)methoxy)-8- Azabicyclo(3.2.1)octan-8-yl)-4-fluoro-1,3-benzothiazole-6-carboxylic Acid

40. 2-((1r,5s)-3-((5-cyclopropyl-3-(2-(trifluoromethoxy)phenyl)isoxazol-4-yl)methoxy)-8-azabicyclo[3.2.1]octan-8-yl)-4-fluorobenzo[d]thiazole-6-carboxylic Acid

41. 2-[(3-endo)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-4-isoxazolyl]methoxy]-8-azabicyclo[3.2.1]oct-8-yl]-4-fluoro-6-benzothiazolecarboxylic Acid

42. 6-benzothiazolecarboxylic Acid, 2-((3-endo)-3-((5-cyclopropyl-3-(2- (trifluoromethoxy)phenyl)-4-isoxazolyl)methoxy)-8-azabicyclo(3.2.1)oct-8- Yl)-4-fluoro-

43. Gwf

2.4 Create Date

2016-08-06

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₂₅F₄N₃O₅S
Molecular Weight	603.6 g/mol
XLogP3	6.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	8
Exact Mass	603.14510473 g/mol
Monoisotopic Mass	603.14510473 g/mol
Topological Polar Surface Area	126 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	979
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1