Fezolinetant

Synopsis, Chemistry

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Also known as: 1629229-37-3, Esn364, Esn-364, Fezolinetant [usan], 83vne45kxx, A2693

Molecular Formula

C₁₆H₁₅FN₆OS

Molecular Weight

358.4 g/mol

InChI Key

PPSNFPASKFYPMN-SECBINFHSA-N

FDA UNII

83VNE45KXX

Fezolinetant is under investigation in clinical trial NCT04234204 (A Study to Find Out if Fezolinetant Helps Reduce Moderate to Severe Hot Flashes in Women in Asia Going Through Menopause).

1 2D Structure

Fezolinetant

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-fluorophenyl)-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

2.1.2 InChI

InChI=1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1

2.1.3 InChI Key

PPSNFPASKFYPMN-SECBINFHSA-N

2.1.4 Canonical SMILES

CC1C2=NN=C(N2CCN1C(=O)C3=CC=C(C=C3)F)C4=NC(=NS4)C

2.1.5 Isomeric SMILES

C[C@@H]1C2=NN=C(N2CCN1C(=O)C3=CC=C(C=C3)F)C4=NC(=NS4)C

2.2 Other Identifiers

2.2.1 UNII

83VNE45KXX

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Esn364

2.3.2 Depositor-Supplied Synonyms

1. 1629229-37-3

2. Esn364

3. Esn-364

4. Fezolinetant [usan]

5. 83vne45kxx

6. A2693

7. Chembl3608680

8. As3472693-00

9. (4-fluorophenyl)-[(8r)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5h-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

10. Es-256364

11. A-2693

12. As-3472693-00

13. (r)-(4-fluorophenyl)(8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl)methanone

14. Methanone, ((8r)-5,6-dihydro-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazolo(4,3-a)pyrazin-7(8h)-yl)(4-fluorophenyl)-

15. Fezolinetant [inn]

16. Unii-83vne45kxx

17. Fezolinetant [who-dd]

18. Schembl16114810

19. Gtpl10422

20. Esn-364esn-364

21. Dtxsid601103615

22. Ex-a6226

23. Bdbm50112244

24. Who 10205

25. Compound 3 [pmid:26191358]

26. Cs-7952

27. Ac-36697

28. Hy-19632

29. D87169

30. Q27269455

31. ((8r)-5,6-dihydro-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazolo(4,3-a)pyrazin-7(8h)-yl)(4-fluorophenyl)methanone

32. (4-fluorophenyl)((8r)-5,6-dihydro-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-(1,2,4)triazolo(4,3-a)pyrazin-7(8h)-yl)methanone

33. (4-fluorophenyl)((8r)-8-methyl-3-(3-methyl-1,2,4- Thiadiazol-5-yl)-5,6-dihydro-1,2,4-triazolo(4,3-a)pyrazin- 7(8h)-yl)methanone

2.4 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₅FN₆OS
Molecular Weight	358.4 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	358.10120846 g/mol
Monoisotopic Mass	358.10120846 g/mol
Topological Polar Surface Area	105 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	505
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1