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    Seltorexant

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    $ API Ref.Price (USD/KG) : 20,223Xls

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    2D Structure
    Also known as: 1293281-49-8, Jnj-42847922, [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone, Min-202, Seltorexant [usan], (5-(4,6-dimethylpyrimidin-2-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1h)-yl)(2-fluoro-6-(2h-1,2,3-triazol-2-yl)phenyl)methanone
    Molecular Formula
    C21H22FN7O
    Molecular Weight
    407.4  g/mol
    InChI Key
    SQOCEMCKYDVLMM-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
    2.1.2 InChI
    InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3
    2.1.3 InChI Key
    SQOCEMCKYDVLMM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=NC(=N1)N2CC3CN(CC3C2)C(=O)C4=C(C=CC=C4F)N5N=CC=N5)C
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. ((3ar,6as)-5-(4,6-dimethyl-2-pyrimidinyl)hexahydropyrrolo(3,4-c)pyrrol-2(1h)-yl)(2-fluoro-6-(2h-1,2,3-triazol-2-yl)phenyl)methanone

    2. Jnj-42847922

    3. Methanone, ((3ar,6as)-5-(4,6-dimethyl-2-pyrimidinyl)hexahydropyrrolo(3,4-c)pyrrol-2(1h)-yl)(2-fluoro-6-(2h-1,2,3-triazol-2-yl)phenyl)-

    4. Min-202

    2.2.2 Depositor-Supplied Synonyms

    1. 1293281-49-8

    2. Jnj-42847922

    3. [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone

    4. Min-202

    5. Seltorexant [usan]

    6. (5-(4,6-dimethylpyrimidin-2-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1h)-yl)(2-fluoro-6-(2h-1,2,3-triazol-2-yl)phenyl)methanone

    7. Seltorexant (usan/inn)

    8. Gtpl9308

    9. Schembl1671257

    10. Chembl3597971

    11. Jnj-922

    12. Bdbm118454

    13. Ex-a4759

    14. Sb19652

    15. Jnj42847922

    16. Ac-36998

    17. Hy-109012

    18. Cs-0030510

    19. D11269

    20. E77321

    21. Jnj-42847922jnj-42847922

    22. Us8653263, 107

    23. ((3ar,6as)-5-(4,6-dimethylpyrimidin- 2-yl)hexahydropyrrolo(3,4-c)pyrrol-2(1h)-yl)(2-fluoro- 6-(2h-1,2,3-triazol-2-yl)phenyl)methanone

    24. [5-(4,6-dimethyl-pyrimidin-2-yl)-hexahydro-pyrrolo[3,4-c]pyrrol-2-yl]-(2-fluoro-6-[1,2,3]triazol-2-yl-phenyl)-methanone

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 407.4 g/mol
    Molecular Formula C21H22FN7O
    XLogP32.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count3
    Exact Mass407.18698651 g/mol
    Monoisotopic Mass407.18698651 g/mol
    Topological Polar Surface Area80 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity609
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Treatment of major depressive disorder