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Lemborexant metabolite M9

PubChem CID
56943753
Structure
Lemborexant metabolite M9_small.png
Lemborexant metabolite M9_3D_Structure.png
Molecular Formula
Synonyms
  • Lemborexant metabolite M9
  • UO0G8EEV0T
  • UNII-UO0G8EEV0T
  • 1369766-49-3
  • Cyclopropanecarboxamide, 2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-2-(((2-(hydroxymethyl)-4-methyl-5-pyrimidinyl)oxy)methyl)-, (1R,2S)-
Molecular Weight
426.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-04-23
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Lemborexant metabolite M9.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2S)-2-(3-fluorophenyl)-N-(5-fluoropyridin-2-yl)-2-[[2-(hydroxymethyl)-4-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C22H20F2N4O3/c1-13-18(10-26-20(11-29)27-13)31-12-22(14-3-2-4-15(23)7-14)8-17(22)21(30)28-19-6-5-16(24)9-25-19/h2-7,9-10,17,29H,8,11-12H2,1H3,(H,25,28,30)/t17-,22+/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

MJYYQAXWQXOSFG-HTAPYJJXSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC1=NC(=NC=C1OC[C@]2(C[C@H]2C(=O)NC3=NC=C(C=C3)F)C4=CC(=CC=C4)F)CO
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C22H20F2N4O3
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

1369766-49-3

2.3.2 UNII

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
426.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
426.15034684 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
426.15034684 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
97.2 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
630
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Chemical Vendors

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

7 Classification

7.1 ChemIDplus

7.2 PFAS and Fluorinated Organic Compounds in PubChem

8 Information Sources

  1. ChemIDplus
    Cyclopropanecarboxamide, 2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-2-(((2-(hydroxymethyl)-4-methyl-5-pyrimidinyl)oxy)methyl)-, (1R,2S)-
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=1369766493
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
    CYCLOPROPANECARBOXAMIDE, 2-(3-FLUOROPHENYL)-N-(5-FLUORO-2-PYRIDINYL)-2-(((2-(HYDROXYMETHYL)-4-METHYL-5-PYRIMIDINYL)OXY)METHYL)-, (1R,2S)-
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/UO0G8EEV0T
  3. PubChem
  4. PATENTSCOPE (WIPO)
CONTENTS