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    RLY-2608

    DEVELOPMENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Rly-2608, 2733573-94-7, Rly2608, Lr5xla3bpc, Schembl23985016, Gtpl13065
    Molecular Formula
    C29H14ClF5N6O2
    Molecular Weight
    608.9  g/mol
    InChI Key
    VYWRYBZVVSPTQN-SANMLTNESA-N
    FDA UNII
    LR5XLA3BPC
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(5-cyano-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
    2.1.2 InChI
    InChI=1S/C29H14ClF5N6O2/c30-21-3-1-16(31)10-19(21)26-25-20(28(43)40-26)7-13(18-2-4-24-37-12-38-41(24)23(18)11-36)8-22(25)39-27(42)14-5-15(29(33,34)35)9-17(32)6-14/h1-10,12,26H,(H,39,42)(H,40,43)/t26-/m0/s1
    2.1.3 InChI Key
    VYWRYBZVVSPTQN-SANMLTNESA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1F)C2C3=C(C=C(C=C3NC(=O)C4=CC(=CC(=C4)F)C(F)(F)F)C5=C(N6C(=NC=N6)C=C5)C#N)C(=O)N2)Cl
    2.1.5 Isomeric SMILES
    C1=CC(=C(C=C1F)[C@H]2C3=C(C=C(C=C3NC(=O)C4=CC(=CC(=C4)F)C(F)(F)F)C5=C(N6C(=NC=N6)C=C5)C#N)C(=O)N2)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    LR5XLA3BPC
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Rly-2608

    2. 2733573-94-7

    3. Rly2608

    4. Lr5xla3bpc

    5. Schembl23985016

    6. Gtpl13065

    7. Ex-a8255

    8. Hy-153306

    9. Cs-0676084

    10. Benzamide, N-[(3r)-3-(2-chloro-5-fluorophenyl)-6-(5-cyano[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydro-1-oxo-1h-isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)-

    11. N-[(3r)-3-(2-chloro-5-fluorophenyl)-6-(5-cyano-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

    2.4 Create Date
    2023-03-21
    3 Chemical and Physical Properties
    Molecular Weight 608.9 g/mol
    Molecular Formula C29H14ClF5N6O2
    XLogP35.5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area112
    Heavy Atom Count43
    Formal Charge0
    Complexity1120
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1