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    Abbv cls 484

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    Also known as: 2489404-97-7, 82ttg6wr6b, Unii-82ttg6wr6b, 1,2,5-thiadiazolidin-3-one, 5-((7r)-1-fluoro-5,6,7,8-tetrahydro-3-hydroxy-7-((3-methylbutyl)amino)-2-naphthalenyl)-, 1,1-dioxide, 5-{(7r)-1-fluoro-3-hydroxy-7-[(3-methylbutyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl}-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione, 1,2,5-thiadiazolidin-3-one, 5-[(7r)-1-fluoro-5,6,7,8-tetrahydro-3-hydroxy-7-[(3-methylbutyl)amino]-2-naphthalenyl]-, 1,1-dioxide
    Molecular Formula
    C17H24FN3O4S
    Molecular Weight
    385.5  g/mol
    InChI Key
    DVFCRTGTEXUFIN-GFCCVEGCSA-N
    FDA UNII
    82TTG6WR6B
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-[(7R)-1-fluoro-3-hydroxy-7-(3-methylbutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
    2.1.2 InChI
    InChI=1S/C17H24FN3O4S/c1-10(2)5-6-19-12-4-3-11-7-14(22)17(16(18)13(11)8-12)21-9-15(23)20-26(21,24)25/h7,10,12,19,22H,3-6,8-9H2,1-2H3,(H,20,23)/t12-/m1/s1
    2.1.3 InChI Key
    DVFCRTGTEXUFIN-GFCCVEGCSA-N
    2.1.4 Canonical SMILES
    CC(C)CCNC1CCC2=CC(=C(C(=C2C1)F)N3CC(=O)NS3(=O)=O)O
    2.1.5 Isomeric SMILES
    CC(C)CCN[C@@H]1CCC2=CC(=C(C(=C2C1)F)N3CC(=O)NS3(=O)=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    82TTG6WR6B
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 2489404-97-7

    2. 82ttg6wr6b

    3. Unii-82ttg6wr6b

    4. 1,2,5-thiadiazolidin-3-one, 5-((7r)-1-fluoro-5,6,7,8-tetrahydro-3-hydroxy-7-((3-methylbutyl)amino)-2-naphthalenyl)-, 1,1-dioxide

    5. 5-{(7r)-1-fluoro-3-hydroxy-7-[(3-methylbutyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl}-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione

    6. 1,2,5-thiadiazolidin-3-one, 5-[(7r)-1-fluoro-5,6,7,8-tetrahydro-3-hydroxy-7-[(3-methylbutyl)amino]-2-naphthalenyl]-, 1,1-dioxide

    7. Abbv Cls 484

    8. Chembl5095164

    9. Schembl22412456

    10. Gtpl11968

    11. Glxc-26750

    12. Abbv Cls 484 [who-dd]

    13. Ex-a6179

    14. Nsc841801

    15. Nsc-841801

    16. 5-[(3r)-5-fluoro-7-hydroxy-3-(isopentylamino)tetralin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

    17. Ms-26356

    18. Hy-145923

    19. Cs-0435243

    20. F89382

    21. (r)-5-(1-fluoro-3-hydroxy-7-(isopentylamino)-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide

    22. M5r

    2.4 Create Date
    2020-12-19
    3 Chemical and Physical Properties
    Molecular Weight 385.5 g/mol
    Molecular Formula C17H24FN3O4S
    XLogP32.1
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count5
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area107
    Heavy Atom Count26
    Formal Charge0
    Complexity624
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1