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    2D Structure
    Also known as: Stx-478, 2883540-92-7, N-(2-aminopyrimidin-5-yl)-n'-[(1r)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea, Zwe, Agx9nkc8m9, Stx478
    Molecular Formula
    C16H12F5N5O2
    Molecular Weight
    401.29  g/mol
    InChI Key
    LGPNQALKGDDVBD-CYBMUJFWSA-N
    FDA UNII
    AGX9NKC8M9
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea
    2.1.2 InChI
    InChI=1S/C16H12F5N5O2/c1-6-9-2-7(17)3-10(18)12(9)28-11(6)13(16(19,20)21)26-15(27)25-8-4-23-14(22)24-5-8/h2-5,13H,1H3,(H2,22,23,24)(H2,25,26,27)/t13-/m1/s1
    2.1.3 InChI Key
    LGPNQALKGDDVBD-CYBMUJFWSA-N
    2.1.4 Canonical SMILES
    CC1=C(OC2=C1C=C(C=C2F)F)C(C(F)(F)F)NC(=O)NC3=CN=C(N=C3)N
    2.1.5 Isomeric SMILES
    CC1=C(OC2=C1C=C(C=C2F)F)[C@H](C(F)(F)F)NC(=O)NC3=CN=C(N=C3)N
    2.2 Other Identifiers
    2.2.1 UNII
    AGX9NKC8M9
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. N-(2-aminopyrimidin-5-yl)-n'-((1r)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl)urea

    2. Stx-478

    2.3.2 Depositor-Supplied Synonyms

    1. Stx-478

    2. 2883540-92-7

    3. N-(2-aminopyrimidin-5-yl)-n'-[(1r)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea

    4. Zwe

    5. Agx9nkc8m9

    6. Stx478

    7. Gtpl12903

    8. Glxc-27757

    9. Ex-a7997

    10. Stx-478?

    11. Da-67814

    12. Hy-156681

    13. Cs-0889156

    14. (r)-1-(2-aminopyrimidin-5-yl)-3-(1-(5,7-difluoro-3-methylbenzofuran-2-yl)-2,2,2-trifluoroethyl)urea

    15. 1-(2-aminopyrimidin-5-yl)-3-[(1r)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea

    16. Urea, N-(2-amino-5-pyrimidinyl)-n'-[(1r)-1-(5,7-difluoro-3-methyl-2-benzofuranyl)-2,2,2-trifluoroethyl]-

    2.4 Create Date
    2023-02-02
    3 Chemical and Physical Properties
    Molecular Weight 401.29 g/mol
    Molecular Formula C16H12F5N5O2
    XLogP32.5
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area106
    Heavy Atom Count28
    Formal Charge0
    Complexity560
    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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