Ravuconazole

Synopsis, Chemistry

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Also known as: 182760-06-1, Er-30346, Bms-207147, Er 30346, Bms 207147, Ravuconazole [inn]

Molecular Formula

C₂₂H₁₇F₂N₅OS

Molecular Weight

437.5 g/mol

InChI Key

OPAHEYNNJWPQPX-RCDICMHDSA-N

FDA UNII

95YH599JWV

Ravuconazole is a triazole with antifungal activity. Ravuconazole inhibits 14a demethylase, an enzyme involved in sterol synthesis, resulting in lysis of the fungal cell wall and fungal cell death. (NCI04)

1 2D Structure

Ravuconazole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile

2.1.2 InChI

InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1

2.1.3 InChI Key

OPAHEYNNJWPQPX-RCDICMHDSA-N

2.1.4 Canonical SMILES

CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

2.1.5 Isomeric SMILES

C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

2.2 Other Identifiers

2.2.1 UNII

95YH599JWV

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-(4-(4-cyanophenyl)thiazol-2-yl)-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol

2. Bms-207147

3. Er 30346

4. Er-30346

2.3.2 Depositor-Supplied Synonyms

1. 182760-06-1

2. Er-30346

3. Bms-207147

4. Er 30346

5. Bms 207147

6. Ravuconazole [inn]

7. 95yh599jwv

8. 4-[2-[(2r,3r)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile

9. 194798-96-4

10. P-(2-((alphar,betar)-2,4-difluoro-beta-hydroxy-alpha-methyl-beta-(1h-1,2,4-triazol-1-ylmethyl)phenethyl)-4-thiazolyl)benzonitrile

11. Rcz

12. 4-(2-((2r,3r)-rel-3-(2,4-difluorophenyl)-3-hydroxy-4-(1h-1,2,4-triazol-1-yl)butan-2-yl)thiazol-4-yl)benzonitrile

13. 4-[2-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]thiazol-4-yl]benzonitrile

14. Benzonitrile, 4-[2-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]-

15. Ravuconazol

16. Ravuconazolum

17. Unii-95yh599jwv

18. Benzonitrile, 4-(2-((1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl)-4-thiazolyl)-

19. Ravuconazole (prop.inn)

20. Ravuconazole [mi]

21. Bms-207147/ravuconazole

22. Ravuconazole [mart.]

23. Ravuconazole [who-dd]

24. Schembl939026

25. Chembl294029

26. Dtxsid40171329

27. Chebi:143825

28. Zinc600547

29. Bcp05803

30. Ex-a3369

31. Bdbm50011476

32. Bms-20714

33. Mfcd00941002

34. Akos015962202

35. Bcp9000424

36. Cs-6927

37. Db06440

38. Bms-207,147

39. 3-(4-(4-cyanophenyl)thiazol-2-yl)-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol

40. 4-[2-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]benzonitrile

41. Hy-14272

42. D02556

43. A855884

44. Q7296826

45. Bms 207147;er 30346;bms207147;er30346;bms-207147;er-30346

46. (1r,2r)-4-[2-[2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-[1,2,4]triazol-1-yl-propyl]thiazol-4-yl]benzonitrile

47. (2r,3r)-3-[4-(4-cyanophenyl)thiazol-2-yl]-1-(1h-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-butan-2-ol

48. (2r,3r)-3-[4-(4-cyanophenyl)thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)butan-2-ol

49. 4-(2-((2r,3r)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1h-1,2,4-triazol-1-yl)butan-2-yl)thiazol-4-yl)benzonitrile

50. 4-[2-[(2r,3r)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)b Utan-2-yl]-1,3-thiazol-4-yl]benzonitrile

51. Benzonitrile, 4-[2-[(1r,2r)-2-(2,4-difluro-phenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]-

52. Benzonitrile, 4-[2-[2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]-, [r-(r*,r*)]-

2.4 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₁₇F₂N₅OS
Molecular Weight	437.5 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	437.11218768 g/mol
Monoisotopic Mass	437.11218768 g/mol
Topological Polar Surface Area	116 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	657
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