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    Verdinexor

    ACTIVE PHARMA INGREDIENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    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

    2D Structure

    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 Weight 442.3 g/mol
    Molecular Formula C18H12F6N6O
    XLogP34.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count5
    Exact Mass442.09767800 g/mol
    Monoisotopic Mass442.09767800 g/mol
    Topological Polar Surface Area84.7 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity620
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1