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    Technical details about 02WK9U5NZC, learn more about the structure, uses, toxicity, action, side effects and more

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    02WK9U5NZC

    APIs // Active Pharmaceutical Ingredients

    PRICE INFORMATION

    DOSSIERs // Finished Dosage Forms

    GLOBAL SALES INFORMATION

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    PharmaCompass

    Minakem offers CDMO services for API & HPAPI, generics, regulatory expertise, track record performance & FDA & GMP certifications.

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    2D Structure
    1. Also known as:
    Molecular Formula
    C26H22F2N6O4S
    Molecular Weight
    552.6  g/mol
    InChI Key
    XBJSXSPNAZFBHC-QNBGGDODSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9-tetraen-4-one;4-methylbenzenesulfonic acid
    2.1.2 InChI
    InChI=1S/C19H14F2N6O.C7H8O3S/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,15-16,25H,1H3,(H,26,28);2-5H,1H3,(H,8,9,10)/t15-,16-;/m1./s1
    2.1.3 InChI Key
    XBJSXSPNAZFBHC-QNBGGDODSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.CN1C(=NC=N1)C2C(N=C3C=C(C=C4C3=C2NNC4=O)F)C5=CC=C(C=C5)F
    2.1.5 Isomeric SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.CN1C(=NC=N1)[C@@H]2[C@H](N=C3C=C(C=C4C3=C2NNC4=O)F)C5=CC=C(C=C5)F
    2.2 Create Date
    2012-05-28
    3 Chemical and Physical Properties
    Molecular Weight 552.6 g/mol
    Molecular Formula C26H22F2N6O4S
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count3
    Exact Mass552.13913070 g/mol
    Monoisotopic Mass552.13913070 g/mol
    Topological Polar Surface Area147 A^2
    Heavy Atom Count39
    Formal Charge0
    Complexity1030
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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