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    LY-2940094

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1307245-86-8, Ly-2940094, Ly2940094, Btrx-246040, Ly 2940094 - bio-x, (2-(4-((2'-chloro-4',4'-difluoro-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-yl)methyl)-3-methyl-1h-pyrazol-1-yl)pyridin-3-yl)methanol
    Molecular Formula
    C22H23ClF2N4O2S
    Molecular Weight
    481.0  g/mol
    InChI Key
    NKQHBJNRBKHUQR-UHFFFAOYSA-N
    FDA UNII
    4I67US2V8Q
    BTRX-246040 is under investigation in clinical trial NCT03193398 (BTRX-246040 Administered Once Daily to Patients With Major Depressive Disorder).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridin-3-yl]methanol
    2.1.2 InChI
    InChI=1S/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3
    2.1.3 InChI Key
    NKQHBJNRBKHUQR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=NN(C=C1CN2CCC3(CC2)C4=C(C=C(S4)Cl)C(CO3)(F)F)C5=C(C=CC=N5)CO
    2.2 Other Identifiers
    2.2.1 UNII
    4I67US2V8Q
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-(4-((2-chloro-4,4-difluorospiro(5h-thieno(2,3-c)pyran-7,4'-piperidine)-1'-yl)methyl)-3-methylpyrazol-1-yl)-3-pyridyl)methanol

    2. Ly2940094

    2.3.2 Depositor-Supplied Synonyms

    1. 1307245-86-8

    2. Ly-2940094

    3. Ly2940094

    4. Btrx-246040

    5. Ly 2940094 - Bio-x

    6. (2-(4-((2'-chloro-4',4'-difluoro-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-yl)methyl)-3-methyl-1h-pyrazol-1-yl)pyridin-3-yl)methanol

    7. 4i67us2v8q

    8. J3.309.394b

    9. 1307245-86-8 (free Base)

    10. [2-[4-[(2-chloro-4,4-difluorospiro[5h-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridin-3-yl]methanol

    11. 2-(3-methyl-4-((2-chloro-4,4-difluorospiro(5h-thieno(2,3-c)pyran-7,4'-piperidine)-1'-yl)methyl)-1h-pyrazole-1-yl)pyridine-3-methanol

    12. [2-[4-[(2-chloro-4,4-difluoro-spiro[5h-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methyl-pyrazol-1-yl]-3-pyridyl]methanol

    13. 2-[3-methyl-4-[(2-chloro-4,4-difluorospiro[5h-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1h-pyrazole-1-yl]pyridine-3-methanol

    14. Unii-4i67us2v8q

    15. Gtpl9462

    16. Schembl1807310

    17. Schembl1809717

    18. Chembl3304244

    19. Dtxsid201336137

    20. Bcp30786

    21. Ex-a3004

    22. Sb19609

    23. Compound 36 [pmid: 24678969]

    24. Ac-36290

    25. Hy-114452

    26. Cs-0085528

    27. E74551

    28. Ly 2940094; Ly2940094

    29. [2-[4-[(2-chloro-4,4-difluoro-spiro[5hthieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methyl-pyrazol-1-yl]-3-pyridyl]methanol

    2.4 Create Date
    2011-05-31
    3 Chemical and Physical Properties
    Molecular Weight 481.0 g/mol
    Molecular Formula C22H23ClF2N4O2S
    XLogP33.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count4
    Exact Mass480.1198312 g/mol
    Monoisotopic Mass480.1198312 g/mol
    Topological Polar Surface Area91.6 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity672
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1