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Lemborexant Impurity 21

CAT: 1299-RM-L500021-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-L500021-01Size:10 mg
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CAS Number
1369765-96-7
Synonyms
(1R,2S) -2- (3-fluorophenyl) -N- (5-fluoropyridin-2-yl) -2- (((4- (hydroxymethyl) -2-methylpyrimidin-5-yl) oxy) methyl) cyclopropane-1-carboxamide
Molecular Formula
C22H20F2N4O3
Molecular Weight
426.42
Target Alternative Name
Lemborexant
Product Name Synonym
(1R,2S) -2- (3-fluorophenyl) -N- (5-fluoropyridin-2-yl) -2- (((4- (hydroxymethyl) -2-methylpyrimidin-5-yl) oxy) methyl) cyclopropane-1-carboxamide

Chemical Information

Lemborexant metabolite M3
CAS Number1369765-96-7
PubChem CID56943658
IUPAC Namecis-(1R,2S)-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-2-[[4-(hydroxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide
Molecular FormulaC22H20F2N4O3
Molecular Weight426.4
XLogP1.9
Topological Polar Surface Area97.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity630
SMILES
CC1=NC=C(C(=N1)CO)OC[C@]2(C[C@H]2C(=O)NC3=NC=C(C=C3)F)C4=CC(=CC=C4)F
InChI
InChI=1S/C22H20F2N4O3/c1-13-25-10-19(18(11-29)27-13)31-12-22(14-3-2-4-15(23)7-14)8-17(22)21(30)28-20-6-5-16(24)9-26-20/h2-7,9-10,17,29H,8,11-12H2,1H3,(H,26,28,30)/t17-,22+/m0/s1
InChIKey
GSGPXFDNMVHOHT-HTAPYJJXSA-N
Chemical Structure
2D Structure
2D structure of Lemborexant metabolite M3
CAS: 1369765-96-7
CID: 56943658
Formula: C22H20F2N4O3
MW: 426.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.4
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass426.15034684
Monoisotopic Mass426.15034684
Topological Polar Surface Area97.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity630
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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