CAS 149809-43-8

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Also known as: 149809-43-8, Ldy4qzp8pb, [(3s,5r)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate, ((3s,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)-tetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate, ((3s,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate, 2,5-anhydro-1,3,4-trideoxy-2-c-(2,4-difluorophenyl)-4-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-1-(1h-1,2,4-triazol-1-yl)-d-threo-pentitol

Molecular Formula

C₂₁H₂₁F₂N₃O₄S

Molecular Weight

449.5 g/mol

InChI Key

DFWVLCJRFGIRAK-KKSFZXQISA-N

FDA UNII

LDY4QZP8PB

1 2D Structure

CAS 149809-43-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate

2.1.2 InChI

InChI=1S/C21H21F2N3O4S/c1-15-2-5-18(6-3-15)31(27,28)30-11-16-9-21(29-10-16,12-26-14-24-13-25-26)19-7-4-17(22)8-20(19)23/h2-8,13-14,16H,9-12H2,1H3/t16-,21-/m0/s1

2.1.3 InChI Key

DFWVLCJRFGIRAK-KKSFZXQISA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2CC(OC2)(CN3C=NC=N3)C4=C(C=C(C=C4)F)F

2.1.5 Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]2C[C@](OC2)(CN3C=NC=N3)C4=C(C=C(C=C4)F)F

2.2 Other Identifiers

2.2.1 UNII

LDY4QZP8PB

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 149809-43-8

2. Ldy4qzp8pb

3. [(3s,5r)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate

4. ((3s,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)-tetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate

5. ((3s,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate

6. 2,5-anhydro-1,3,4-trideoxy-2-c-(2,4-difluorophenyl)-4-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-1-(1h-1,2,4-triazol-1-yl)-d-threo-pentitol

7. D-threo-pentitol, 2,5-anhydro-1,3,4-trideoxy-2-c-(2,4-difluorophenyl)-4-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-1-(1h-1,2,4-triazol-1-yl)-

8. ((3r,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate

9. (5r-cis)-toluene-4-sulfonic Acid 5-(2,4-difluorophenyl)-5-[1,2,4]triazol-1-ylmethyltetrahydrofuran-3-ylmethyl Ester

10. (5r-cis)-toluene-4-sulfonic Acid 5-(2,4-difluorophenyl)-5-[1,2,4]triazol-1-ylmethyltetrahydrofuran-3

11. D-threo-pentitol, 2,5-anhydro-1,3,4-trideoxy-2-c-(2,4-difluorophenyl)-4-((((4-methylphenyl)sulfonyl)oxy)methyl)-1-(1h-1,2,4-triazol-1-yl)-

12. 2,5-anhydro-1,3,4-trideoxy-2-c-(2,4-difluorophenyl)-4-((((4-methylphenyl)sulfonyl)oxy)methyl)-1-(1h-1,2,4-triazol-1-yl)-d-threo-pentitol

13. Unii-ldy4qzp8pb

14. Schembl12067228

15. Dtxsid70447488

16. (3s,5r)-5-(2,4-difluorophenyl)-5-[(1h-1,2,4-triazol-1-yl)methyl]oxolan-3-ylmethyl P-toluenesulfonate

17. Cs-m2899

18. P-toluenesulfonic Acid (3s,5r)-5-(2,4-difluorophenyl)-5-[(1h-1,2,4-triazol-1-yl)methyl]oxolan-3-ylmethyl Ester

19. Mfcd27920559

20. Zinc44460315

21. Akos025402355

22. Ac-8330

23. As-47912

24. Cid 10895629

25. 1-ylmethyltetrahydrofuran-3-ylmethyl Ester

26. D4537

27. F16788

28. J-501622

29. (5r-cis)-toluene-4-sulfonic Acid 5-(2,4-difluorophenyl)-5-[1,2,4]triazol-

30. ((3s,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluoro Phenyl)tetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate

31. ((3s,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl-4-methylbenzenesulfonate

32. {(3s,5r)-5-(2,4-difluorophenyl)-5-[(1h-1,2,4-triazol-1-yl)methyl]tetrahydrofuran-3-yl}methyl 4-methylbenzenesulfonate

33. 2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-{[(4-methylbenzene-1-sulfonyl)oxy]methyl}-1-(1h-1,2,4-triazol-1-yl)-d-threo-pentitol

34. P-toluenesulfonic Acid [5-(2,4-difluorophenyl)-5beta-(1h-1,2,4-triazol-1-ylmethyl)tetrahydrofuran]-3beta-ylmethyl Ester

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₁F₂N₃O₄S
Molecular Weight	449.5 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	449.12208366 g/mol
Monoisotopic Mass	449.12208366 g/mol
Topological Polar Surface Area	91.7 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	701
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