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    Chemistry

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    Also known as: Asundexian [inn], 2064121-65-7, La585um8de, 4-[[(2s)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxopyridin-1-yl]butanoyl]amino]-2-fluorobenzamide, Unii-la585um8de, Schembl20360602
    Molecular Formula
    C26H21ClF4N6O4
    Molecular Weight
    592.9  g/mol
    InChI Key
    XYWIPYBIIRTJMM-IBGZPJMESA-N
    FDA UNII
    LA585UM8DE
    Asundexian
    1 2D Structure

    Asundexian

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxopyridin-1-yl]butanoyl]amino]-2-fluorobenzamide
    2.1.2 InChI
    InChI=1S/C26H21ClF4N6O4/c1-3-19(25(40)33-14-5-6-15(24(32)39)18(28)9-14)36-11-21(41-2)17(10-23(36)38)16-8-13(27)4-7-20(16)37-12-22(34-35-37)26(29,30)31/h4-12,19H,3H2,1-2H3,(H2,32,39)(H,33,40)/t19-/m0/s1
    2.1.3 InChI Key
    XYWIPYBIIRTJMM-IBGZPJMESA-N
    2.1.4 Canonical SMILES
    CCC(C(=O)NC1=CC(=C(C=C1)C(=O)N)F)N2C=C(C(=CC2=O)C3=C(C=CC(=C3)Cl)N4C=C(N=N4)C(F)(F)F)OC
    2.1.5 Isomeric SMILES
    CC[C@@H](C(=O)NC1=CC(=C(C=C1)C(=O)N)F)N2C=C(C(=CC2=O)C3=C(C=CC(=C3)Cl)N4C=C(N=N4)C(F)(F)F)OC
    2.2 Other Identifiers
    2.2.1 UNII
    LA585UM8DE
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Asundexian [inn]

    2. 2064121-65-7

    3. La585um8de

    4. 4-[[(2s)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxopyridin-1-yl]butanoyl]amino]-2-fluorobenzamide

    5. Unii-la585um8de

    6. Schembl20360602

    7. Gtpl11710

    8. Bdbm413842

    9. Glxc-25353

    10. Ex-a6019

    11. Us10421742, Example 235

    12. Bay2433334

    13. Bay 2433334

    14. Bay-2433334

    15. Example 235 [wo2017005725a1]

    16. Hy-137431

    17. Cs-0138630

    18. 1(2h)-pyridineacetamide, N-(4-(aminocarbonyl)-3-fluorophenyl)-4-(5-chloro-2-(4-(trifluoromethyl)-1h-1,2,3-triazol-1-yl)phenyl)-.alpha.-ethyl-5-methoxy-2-oxo-, (.alpha.s)-

    19. 1(2h)-pyridineacetamide, N-(4-(aminocarbonyl)-3-fluorophenyl)-4-(5-chloro-2-(4-(trifluoromethyl)-1h-1,2,3-triazol-1-yl)phenyl)-alpha-ethyl-5-methoxy-2-oxo-, (alphas)-

    20. 4-({(2s)-2-[4-{5-chloro-2-[4-(trifluoromethyl)-1h-1,2,3-triazol-1-yl]phenyl}-5-methoxy-2-oxopyridin-1(2h)-yl]butanoyl}amino)-2-fluorobenzamide (enantiomer 2)

    2.4 Create Date
    2018-12-15
    3 Chemical and Physical Properties
    Molecular Weight 592.9 g/mol
    Molecular Formula C26H21ClF4N6O4
    XLogP33
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count8
    Exact Mass592.1248935 g/mol
    Monoisotopic Mass592.1248935 g/mol
    Topological Polar Surface Area132 Ų
    Heavy Atom Count41
    Formal Charge0
    Complexity1080
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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