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    Monlunabant

    DEVELOPMENTS

    DIGITAL CONTENT

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    2D Structure
    Also known as: Mri-1891, 4g8x27x87a, 2712480-46-9, Mri-1891, (s)-, Unii-4g8x27x87a, (4s)-3-(4-chlorophenyl)-4,5-dihydro-n'-(acetylamino(imino)methyl)-4-phenyl-n-((4-(trifluoromethyl)phenyl)sulfonyl)-1h-pyrazole-1-carboximidamide
    Molecular Formula
    C26H22ClF3N6O3S
    Molecular Weight
    591.0  g/mol
    InChI Key
    GYJPQNPVIJXXTA-JOCHJYFZSA-N
    FDA UNII
    4G8X27X87A
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(E)-N'-[(Z)-C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidoyl]acetamide
    2.1.2 InChI
    InChI=1S/C26H22ClF3N6O3S/c1-16(37)32-24(31)33-25(35-40(38,39)21-13-9-19(10-14-21)26(28,29)30)36-15-22(17-5-3-2-4-6-17)23(34-36)18-7-11-20(27)12-8-18/h2-14,22H,15H2,1H3,(H3,31,32,33,35,37)/t22-/m1/s1
    2.1.3 InChI Key
    GYJPQNPVIJXXTA-JOCHJYFZSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    4G8X27X87A
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Mri-1891

    2. 4g8x27x87a

    3. 2712480-46-9

    4. Mri-1891, (s)-

    5. Unii-4g8x27x87a

    6. (4s)-3-(4-chlorophenyl)-4,5-dihydro-n'-(acetylamino(imino)methyl)-4-phenyl-n-((4-(trifluoromethyl)phenyl)sulfonyl)-1h-pyrazole-1-carboximidamide

    7. Acetamide, N-(((((4s)-3-(4-chlorophenyl)-4,5-dihydro-4-phenyl-1h-pyrazol-1-yl)(((4-(trifluoromethyl)phenyl)sulfonyl)amino)methylene)amino)iminomethyl)-

    8. (4s)-3-(4-chlorophenyl)-4,5-dihydro-n'-(acetylamino(imino)methyl)-4-phenyl-n-[[4-(trifluoromethyl)phenyl]sulfonyl]-1h-pyrazole-1-carboximidamide

    9. Acetamide, N-[[[[(4s)-3-(4-chlorophenyl)-4,5-dihydro-4-phenyl-1h-pyrazol-1-yl][[[4-(trifluoromethyl)phenyl]sulfonyl]amino]methylene]amino]iminomethyl]-

    10. Monlunabant [inn]

    11. Ex-a8464

    12. Da-65593

    13. Hy-153800

    14. Cs-0864427

    2.4 Create Date
    2022-09-15
    3 Chemical and Physical Properties
    Molecular Weight 591.0 g/mol
    Molecular Formula C26H22ClF3N6O3S
    XLogP35.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count7
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area138
    Heavy Atom Count40
    Formal Charge0
    Complexity1100
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1