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    Cudetaxestat

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    2D Structure
    Also known as: Pat-409, Bld-0409, 6b7tyb2mjx, 1782070-21-6, 3-((2,6-dichloro-7-fluoro-1-(1-propyl-1h-pyrazol-4-yl)-1h-indol-3-yl)thio)-2-fluorobenzoic acid, Benzoic acid, 3-((2,6-dichloro-7-fluoro-1-(1-propyl-1h-pyrazol-4-yl)-1h-indol-3-yl)thio)-2-fluoro-
    Molecular Formula
    C21H15Cl2F2N3O2S
    Molecular Weight
    482.3  g/mol
    InChI Key
    NMDFAQXLJQRHMS-UHFFFAOYSA-N
    FDA UNII
    6B7TYB2MJX
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[2,6-dichloro-7-fluoro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid
    2.1.2 InChI
    InChI=1S/C21H15Cl2F2N3O2S/c1-2-8-27-10-11(9-26-27)28-18-13(6-7-14(22)17(18)25)19(20(28)23)31-15-5-3-4-12(16(15)24)21(29)30/h3-7,9-10H,2,8H2,1H3,(H,29,30)
    2.1.3 InChI Key
    NMDFAQXLJQRHMS-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCN1C=C(C=N1)N2C3=C(C=CC(=C3F)Cl)C(=C2Cl)SC4=CC=CC(=C4F)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    6B7TYB2MJX
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Pat-409

    2. Bld-0409

    3. 6b7tyb2mjx

    4. 1782070-21-6

    5. 3-((2,6-dichloro-7-fluoro-1-(1-propyl-1h-pyrazol-4-yl)-1h-indol-3-yl)thio)-2-fluorobenzoic Acid

    6. Benzoic Acid, 3-((2,6-dichloro-7-fluoro-1-(1-propyl-1h-pyrazol-4-yl)-1h-indol-3-yl)thio)-2-fluoro-

    7. Unii-6b7tyb2mjx

    8. Cudetaxestat [inn]

    9. Chembl4802146

    10. Schembl16739453

    11. Bdbm555280

    12. Ex-a6053

    13. Cudetaxestat (synonyms: Bld-0409)

    14. Us11344533, Compound 1-13

    15. Hy-145561

    16. Cs-0376048

    17. Synthesis Of 3-((2,6-dichloro-7-fluoro-1-(1-propyl-1h-pyrazol-4-yl)-1h-indol-3-yl)thio)-2-fluorobenzoic Acid

    2.4 Create Date
    2015-06-29
    3 Chemical and Physical Properties
    Molecular Weight 482.3 g/mol
    Molecular Formula C21H15Cl2F2N3O2S
    XLogP36.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count6
    Exact Mass481.0230096 g/mol
    Monoisotopic Mass481.0230096 g/mol
    Topological Polar Surface Area85.4 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity654
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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