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Also known as: 1392136-43-4, Verdinexor (kpt-335), Kpt-335, 85q03215iw, (z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1h-1,2,4-triazol-1-yl)-n'-(pyridin-2-yl)acrylohydrazide, (2z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1h-1,2,4-triazol-1-yl)-n'-(pyridin-2-yl)prop-2-enehydrazide

Molecular Formula

C₁₈H₁₂F₆N₆O

Molecular Weight

442.3 g/mol

InChI Key

OPAKEJZFFCECPN-XQRVVYSFSA-N

FDA UNII

85Q03215IW

Kpt 335 is under investigation in clinical trial NCT02431364 (Trial of Safety and Tolerability of Oral Verdinexor (Verdinexor) in Healthy Adults).

1 2D Structure

Verdinexor

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide

2.1.2 InChI

InChI=1S/C18H12F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-10H,(H,25,27)(H,28,31)/b6-4-

2.1.3 InChI Key

OPAKEJZFFCECPN-XQRVVYSFSA-N

2.1.4 Canonical SMILES

C1=CC=NC(=C1)NNC(=O)C=CN2C=NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

2.1.5 Isomeric SMILES

C1=CC=NC(=C1)NNC(=O)/C=C\N2C=NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

85Q03215IW

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (2z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1h-1,2,4-triazol-1-yl)-n'-(pyridin-2-yl)prop-2-enehydrazide

2. 2-propenoic Acid, 3-(3-(3,5-bis(trifluoromethyl)phenyl)-1h-1,2,4-triazol-1-yl)-, 2-(2-pyridinyl)hydrazide, (2z)-

3. Kpt-335

4. Kpt335

2.3.2 Depositor-Supplied Synonyms

1. 1392136-43-4

2. Verdinexor (kpt-335)

3. Kpt-335

4. 85q03215iw

5. (z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1h-1,2,4-triazol-1-yl)-n'-(pyridin-2-yl)acrylohydrazide

6. (2z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1h-1,2,4-triazol-1-yl)-n'-(pyridin-2-yl)prop-2-enehydrazide

7. 2-propenoic Acid, 3-(3-(3,5-bis(trifluoromethyl)phenyl)-1h-1,2,4-triazol-1-yl)-, 2-(2-pyridinyl)hydrazide, (2z)-

8. Kpt335

9. (z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-n'-pyridin-2-ylprop-2-enehydrazide

10. Verdinexor [usan:inn]

11. Unii-85q03215iw

12. Verdinexor [inn]

13. Kpt335;verdinexor

14. Verdinexor (usan/inn)

15. Verdinexor [usan]

16. Chembl3545187

17. Schembl14678337

18. Ex-a871

19. Kpt 335

20. Dtxsid301022535

21. Bcp11733

22. S7707

23. Zinc205957597

24. Ccg-269150

25. Db12207

26. Ncgc00386421-08

27. Ac-32682

28. Bs-15021

29. D11223

30. J-690155

31. Q27269660

32. 2-[(5-chloro-2-{[4-(1-piperazinyl)phenyl]amino}-4-pyrimidinyl)amino]-n-methylbenzamide

33. (z)-3-(3-(3,5-bis-(trifluoromethyl)phenyl)-1h-1,2,4-triazol-1-yl)-n'-(pyridin-2-yl)acrylohydrazide

34. 1656285-28-7

2.4 Create Date

2013-06-10

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₂F₆N₆O
Molecular Weight	442.3 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Exact Mass	442.09767800 g/mol
Monoisotopic Mass	442.09767800 g/mol
Topological Polar Surface Area	84.7 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	620
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1