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    CAS 1229006-21-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1229006-21-6, Methyl 3-(benzyloxy)-5-((2,4-difluorobenzyl)carbamoyl)-1-(2,2-dimethoxyethyl)-4-oxo-1,4-dihydropyridine-2-carboxylate, Methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate, 2-pyridinecarboxylic acid, 5-[[[(2,4-difluorophenyl)methyl]amino]carbonyl]-1-(2,2-dimethoxyethyl)-1,4-dihydro-4-oxo-3-(phenylmethoxy)-, methyl ester, 5-((((2,4-difluorophenyl)methyl)amino)carbonyl)-1-(2,2-dimethoxyethyl)-1,4-dihydro-4-oxo-3-(phenylmethoxy)-2-pyridinecarboxylic acid methyl ester, Schembl1357439
    Molecular Formula
    C26H26F2N2O7
    Molecular Weight
    516.5  g/mol
    InChI Key
    MKGWUEHHJABKDI-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate
    2.1.2 InChI
    InChI=1S/C26H26F2N2O7/c1-34-21(35-2)14-30-13-19(25(32)29-12-17-9-10-18(27)11-20(17)28)23(31)24(22(30)26(33)36-3)37-15-16-7-5-4-6-8-16/h4-11,13,21H,12,14-15H2,1-3H3,(H,29,32)
    2.1.3 InChI Key
    MKGWUEHHJABKDI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(CN1C=C(C(=O)C(=C1C(=O)OC)OCC2=CC=CC=C2)C(=O)NCC3=C(C=C(C=C3)F)F)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1229006-21-6

    2. Methyl 3-(benzyloxy)-5-((2,4-difluorobenzyl)carbamoyl)-1-(2,2-dimethoxyethyl)-4-oxo-1,4-dihydropyridine-2-carboxylate

    3. Methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate

    4. 2-pyridinecarboxylic Acid, 5-[[[(2,4-difluorophenyl)methyl]amino]carbonyl]-1-(2,2-dimethoxyethyl)-1,4-dihydro-4-oxo-3-(phenylmethoxy)-, Methyl Ester

    5. 5-((((2,4-difluorophenyl)methyl)amino)carbonyl)-1-(2,2-dimethoxyethyl)-1,4-dihydro-4-oxo-3-(phenylmethoxy)-2-pyridinecarboxylic Acid Methyl Ester

    6. Schembl1357439

    7. Amy30060

    8. Mfcd29072795

    9. Zinc115957855

    10. Ds-19938

    11. Cs-0188049

    12. A910080

    13. Methyl3-(benzyloxy)-5-((2,4-difluorobenzyl)carbamoyl)-1-(2,2-dimethoxyethyl)-4-oxo-1,4-dihydropyridine-2-carboxylate

    2.3 Create Date
    2010-11-29
    3 Chemical and Physical Properties
    Molecular Weight 516.5 g/mol
    Molecular Formula C26H26F2N2O7
    XLogP33.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count12
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area103
    Heavy Atom Count37
    Formal Charge0
    Complexity884
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1