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    Merigolix

    DEVELOPMENTS

    DIGITAL CONTENT

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    2D Structure
    Also known as: 1454272-94-6, 4-[[(1r)-2-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[7h-furo[3,4-d]pyrimidine-5,4'-piperidine]-3-yl]-1-phenylethyl]amino]butanoic acid, Merigolix [inn], Rs62jyv9lx, Nce403, Schembl16783282
    Molecular Formula
    C36H35F7N4O6
    Molecular Weight
    752.7  g/mol
    InChI Key
    LJPSGSMPGVITHK-MHZLTWQESA-N
    FDA UNII
    RS62JYV9LX
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[[(1R)-2-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[7H-furo[3,4-d]pyrimidine-5,4'-piperidine]-3-yl]-1-phenylethyl]amino]butanoic acid
    2.1.2 InChI
    InChI=1S/C36H35F7N4O6/c37-26-9-4-8-25(35(38,39)40)24(26)19-46-28-21-52-34(13-16-45(17-14-34)18-23-11-12-29(53-23)36(41,42)43)31(28)32(50)47(33(46)51)20-27(22-6-2-1-3-7-22)44-15-5-10-30(48)49/h1-4,6-9,11-12,27,44H,5,10,13-21H2,(H,48,49)/t27-/m0/s1
    2.1.3 InChI Key
    LJPSGSMPGVITHK-MHZLTWQESA-N
    2.1.4 Canonical SMILES
    C1CN(CCC12C3=C(CO2)N(C(=O)N(C3=O)CC(C4=CC=CC=C4)NCCCC(=O)O)CC5=C(C=CC=C5F)C(F)(F)F)CC6=CC=C(O6)C(F)(F)F
    2.1.5 Isomeric SMILES
    C1CN(CCC12C3=C(CO2)N(C(=O)N(C3=O)C[C@@H](C4=CC=CC=C4)NCCCC(=O)O)CC5=C(C=CC=C5F)C(F)(F)F)CC6=CC=C(O6)C(F)(F)F
    2.2 Other Identifiers
    2.2.1 UNII
    RS62JYV9LX
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Ski2670

    2. Tu2670

    2.3.2 Depositor-Supplied Synonyms

    1. 1454272-94-6

    2. 4-[[(1r)-2-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[7h-furo[3,4-d]pyrimidine-5,4'-piperidine]-3-yl]-1-phenylethyl]amino]butanoic Acid

    3. Merigolix [inn]

    4. Rs62jyv9lx

    5. Nce403

    6. Schembl16783282

    7. Gtpl12394

    8. Ski2670

    9. Ljpsgsmpgvithk-mhzltwqesa-n

    10. Glxc-26904

    11. Tu2670

    12. Tu-2670

    13. Example 2-13 [us9481684b2]

    14. Formula 1 [us20220002312a1]

    15. Hy-152856

    16. Cs-0641182

    17. 4-[[(1r)-2-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1,2,4,7-tetrahydro-2,4-dioxo-1'-[[5-(trifluoromethyl)-2-furanyl]methyl]spiro[furo[3,4-d]pyrimidine-5(3h),4'-piperidin]-3-yl]-1-phenylethyl]amino]butanoic Acid

    18. 4-{[(1r)-2-(1-{[2-fluoro-6- (trifluoromethyl)phenyl]methyl}-2,4-dioxo-1'-{[5- (trifluoromethyl)furan-2-yl]methyl}-1,2,4,7-tetrahydro- 3h-spiro[furo[3,4-d]pyrimidine-5,4'-piperidin]-3-yl)-1- Phenylethyl]amino}butanoic Acid

    19. 4-{[(1r)-2-(1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-2,4-dioxo-1'-{[5-(trifluoromethyl)furan-2-yl]methyl}-1,2,4,7-tetrahydro3h-spiro[furo[3,4-d]pyrimidine-5,4'-piperidin]-3-yl)-1-phenylethyl]amino}butanoic Acid

    20. Butanoic Acid, 4-[[(1r)-2-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1,2,4,7-tetrahydro-2,4-dioxo-1'-[[5-(trifluoromethyl)-2-furanyl]methyl]spiro[furo[3,4-d]pyrimidine-5(3h),4'-piperidin]-3-yl]-1-phenylethyl]amino]-

    2.4 Create Date
    2013-10-17
    3 Chemical and Physical Properties
    Molecular Weight 752.7 g/mol
    Molecular Formula C36H35F7N4O6
    XLogP31.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count12
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area116
    Heavy Atom Count53
    Formal Charge0
    Complexity1360
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1