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    CAS 1235865-75-4

    BUILDING BLOCK

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    2D Structure
    Also known as: 1235865-75-4, Methyl 2-((1h-pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-fluorobenzoate, Methyl 4-fluoro-2-{1h-pyrrolo[2,3-b]pyridin-5-yloxy}benzoate, Methyl 2-[(1h-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-fluorobenzoate, A28mbt4l43, Methyl 4-fluoro-2-(1h-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
    Molecular Formula
    C15H11FN2O3
    Molecular Weight
    286.26  g/mol
    InChI Key
    WOXIJNIAUMZYEL-UHFFFAOYSA-N
    FDA UNII
    A28MBT4L43
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
    2.1.2 InChI
    InChI=1S/C15H11FN2O3/c1-20-15(19)12-3-2-10(16)7-13(12)21-11-6-9-4-5-17-14(9)18-8-11/h2-8H,1H3,(H,17,18)
    2.1.3 InChI Key
    WOXIJNIAUMZYEL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)C1=C(C=C(C=C1)F)OC2=CN=C3C(=C2)C=CN3
    2.2 Other Identifiers
    2.2.1 UNII
    A28MBT4L43
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1235865-75-4

    2. Methyl 2-((1h-pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-fluorobenzoate

    3. Methyl 4-fluoro-2-{1h-pyrrolo[2,3-b]pyridin-5-yloxy}benzoate

    4. Methyl 2-[(1h-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-fluorobenzoate

    5. A28mbt4l43

    6. Methyl 4-fluoro-2-(1h-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate

    7. Mfcd28129691

    8. Methyl 2-((1h-pyrrolo(2,3-b)pyridin-5-yl)oxy)-4-fluorobenzoate

    9. Methyl 4-fluoro-2-(1h-pyrrolo(2,3-b)pyridin-5-yloxy)benzoate

    10. Benzoic Acid, 4-fluoro-2-(1h-pyrrolo(2,3-b)pyridin-5-yloxy)-, Methyl Ester

    11. Benzoic Acid, 4-fluoro-2-(1h-pyrrolo[2,3-b]pyridin-5-yloxy)-, Methyl Ester

    12. Unii-a28mbt4l43

    13. Schembl523456

    14. Amy4208

    15. Bcp15204

    16. Zinc114018543

    17. Sb17746

    18. Ac-29700

    19. Da-33276

    20. Ds-10364

    21. Sy099617

    22. Cs-0010861

    23. Ft-0700760

    24. Methyl2-((1h-pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-fluorobenzoate

    2.4 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 286.26 g/mol
    Molecular Formula C15H11FN2O3
    XLogP32.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass286.07537038 g/mol
    Monoisotopic Mass286.07537038 g/mol
    Topological Polar Surface Area64.2 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity382
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1