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    Technical details about CAS 442526-91-2, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 442526-91-2

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: Dfsx-2, 442526-91-2, Ethyl 1-(6-amino-3,5-difluoropyridin-2-yl)-6-fluoro-7-[3-(2-methylpropanoyloxy)azetidin-1-yl]-4-oxoquinoline-3-carboxylate, Dfsx 2;dfsx 2, Schembl1565899, Amy3370
    Molecular Formula
    C24H23F3N4O5
    Molecular Weight
    504.5  g/mol
    InChI Key
    VMXLACIKUJJQTC-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 1-(6-amino-3,5-difluoropyridin-2-yl)-6-fluoro-7-[3-(2-methylpropanoyloxy)azetidin-1-yl]-4-oxoquinoline-3-carboxylate
    2.1.2 InChI
    InChI=1S/C24H23F3N4O5/c1-4-35-24(34)14-10-31(22-17(27)6-16(26)21(28)29-22)18-7-19(15(25)5-13(18)20(14)32)30-8-12(9-30)36-23(33)11(2)3/h5-7,10-12H,4,8-9H2,1-3H3,(H2,28,29)
    2.1.3 InChI Key
    VMXLACIKUJJQTC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)N3CC(C3)OC(=O)C(C)C)C4=C(C=C(C(=N4)N)F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Dfsx-2

    2. 442526-91-2

    3. Ethyl 1-(6-amino-3,5-difluoropyridin-2-yl)-6-fluoro-7-[3-(2-methylpropanoyloxy)azetidin-1-yl]-4-oxoquinoline-3-carboxylate

    4. Dfsx 2;dfsx 2

    5. Schembl1565899

    6. Amy3370

    7. Bcp16635

    8. Ex-a3991

    9. Mfcd28502536

    10. Akos025289876

    11. Sb50881

    12. As-35228

    13. Cs-0054903

    14. Ethyl 1-(6-amino-3,5-difluoropyridin-2-yl)-6-fluoro-7-{3-[(2-methylpropanoyl)oxy]azetidin-1-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylate

    15. Ethyl1-(6-amino-3,5-difluoropyridin-2-yl)-6-fluoro-7-(3-(isobutyryloxy)azetidin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 504.5 g/mol
    Molecular Formula C24H23F3N4O5
    XLogP33.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count8
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area115
    Heavy Atom Count36
    Formal Charge0
    Complexity899
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1