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    Chiglitazar

    ACTIVE PHARMA INGREDIENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 743438-45-1, Cs 038, Carfloglitazar, (s)-, E6ejv1j6y0, Cs-038, L-tyrosine, o-[2-(9h-carbazol-9-yl)ethyl]-n-[2-(4-fluorobenzoyl)phenyl]-
    Molecular Formula
    C36H29FN2O4
    Molecular Weight
    572.6  g/mol
    InChI Key
    QNLWMPLUWMWDMQ-YTTGMZPUSA-N
    FDA UNII
    E6EJV1J6Y0
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-[2-(4-fluorobenzoyl)anilino]propanoic acid
    2.1.2 InChI
    InChI=1S/C36H29FN2O4/c37-26-17-15-25(16-18-26)35(40)30-9-1-4-10-31(30)38-32(36(41)42)23-24-13-19-27(20-14-24)43-22-21-39-33-11-5-2-7-28(33)29-8-3-6-12-34(29)39/h1-20,32,38H,21-23H2,(H,41,42)/t32-/m0/s1
    2.1.3 InChI Key
    QNLWMPLUWMWDMQ-YTTGMZPUSA-N
    2.1.4 Canonical SMILES
    C1=CC=C2C(=C1)C3=CC=CC=C3N2CCOC4=CC=C(C=C4)CC(C(=O)O)NC5=CC=CC=C5C(=O)C6=CC=C(C=C6)F
    2.1.5 Isomeric SMILES
    C1=CC=C2C(=C1)C3=CC=CC=C3N2CCOC4=CC=C(C=C4)C[C@@H](C(=O)O)NC5=CC=CC=C5C(=O)C6=CC=C(C=C6)F
    2.2 Other Identifiers
    2.2.1 UNII
    E6EJV1J6Y0
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 743438-45-1

    2. Cs 038

    3. Carfloglitazar, (s)-

    4. E6ejv1j6y0

    5. Cs-038

    6. L-tyrosine, O-[2-(9h-carbazol-9-yl)ethyl]-n-[2-(4-fluorobenzoyl)phenyl]-

    7. (2s)-3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-[2-(4-fluorobenzoyl)anilino]propanoic Acid

    8. L-tyrosine, O-(2-(9h-carbazol-9-yl)ethyl)-n-(2-(4-fluorobenzoyl)phenyl)-

    9. (2s)-3-(4-(2-carbazol-9-ylethoxy)phenyl)-2-(2-(4-fluorobenzoyl)anilino)propanoic Acid

    10. Unii-e6ejv1j6y0

    11. Chembl4650349

    12. Schembl22607975

    13. Dtxsid00225352

    14. Cs038

    15. Hy-106266

    16. Cs-0025471

    17. O-(2-(9h-carbazol-9-yl)ethyl)-n-(2-(4-fluorobenzoyl)phenyl)-l-tyrosine

    2.4 Create Date
    2013-05-22
    3 Chemical and Physical Properties
    Molecular Weight 572.6 g/mol
    Molecular Formula C36H29FN2O4
    XLogP38.5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count11
    Exact Mass572.21113557 g/mol
    Monoisotopic Mass572.21113557 g/mol
    Topological Polar Surface Area80.6 Ų
    Heavy Atom Count43
    Formal Charge0
    Complexity895
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1