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    Chemistry

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    Also known as: Lpu8429uk5, 2781965-75-9, Refchem:1093335, Nurandociguatum, Nurandociguat [inn], Nurandociguat [usan]
    Molecular Formula
    C30H36ClF2N5O2
    Molecular Weight
    572.1  g/mol
    InChI Key
    KNGOFJLMZYHAGD-XMMPIXPASA-N
    FDA UNII
    LPU8429UK5
    Nurandociguat
    Nurandociguat is a small molecule drug. The usage of the INN stem '-ciguat' in the name indicates that Nurandociguat is a guanylate cyclase activator and stimulator. Nurandociguat has a monoisotopic molecular weight of 571.25 Da.
    1 2D Structure

    Nurandociguat

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[(3R)-1-[5-chloro-2-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid
    2.1.2 InChI
    InChI=1S/C30H36ClF2N5O2/c1-20(2)18-35-12-14-36(15-13-35)23-8-5-21(6-9-23)25-10-7-22(31)16-27(25)37-11-3-4-24(19-37)38-28(29(32)33)26(17-34-38)30(39)40/h5-10,16-17,20,24,29H,3-4,11-15,18-19H2,1-2H3,(H,39,40)/t24-/m1/s1
    2.1.3 InChI Key
    KNGOFJLMZYHAGD-XMMPIXPASA-N
    2.2 Other Identifiers
    2.2.1 UNII
    LPU8429UK5
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Lpu8429uk5

    2. 2781965-75-9

    3. Refchem:1093335

    4. Nurandociguatum

    5. Nurandociguat [inn]

    6. Nurandociguat [usan]

    7. Orb2664040

    8. Chembl6068024

    9. Schembl24506670

    10. Bay-3283142

    11. Hy-159523

    12. (r)-1-(1-(4-chloro-4'-(4-isobutylpiperazin-1-yl)-[1,1'-biphenyl]-2-yl)piperidin-3-yl)-5-(difluoromethyl)-1h-pyrazole-4-carboxylic Acid

    13. 1-[(3r)-1-[4-chloro-4'-[4-(2-methylpropyl)-1-piperazinyl][1,1'-biphenyl]-2-yl]-3-piperidinyl]-5-(difluoromethyl)-1h-pyrazole-4-carboxylic Acid

    14. 1-[(3r)-1-{4-chloro-4'-[4-(2-methylpropyl)piperazin-1-yl][1,1'-biphenyl]-2-yl}piperidin-3-yl]-5-(difluoromethyl)-1h-pyrazole-4-carboxylic Acid

    15. 1h-pyrazole-4-carboxylic Acid, 1-[(3r)-1-[4-chloro-4'-[4-(2-methylpropyl)-1-piperazinyl][1,1'-biphenyl]-2-yl]-3-piperidinyl]-5-(difluoromethyl)-

    2.4 Create Date
    2022-06-23
    3 Chemical and Physical Properties
    Molecular Weight 572.1 g/mol
    Molecular Formula C30H36ClF2N5O2
    XLogP33.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count8
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area64.8
    Heavy Atom Count40
    Formal Charge0
    Complexity824
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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