(1R,2S)-2-[[(2,4-Dimethyl-5-pyrimidinyl)oxy]methyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropanecarboxamide

C22H20F2N4O2CAS 1369764-02-2410.42 g/mol

Open in Covalent MOL file
NNOONHNFF
AmideAryl halideEther

Properties

Molecular formula
C22H20F2N4O2
Molar mass
410.42 g/mol
Exact mass
410.1554 Da
logP
3.74Crippen estimate
Polar surface area
77.0 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
6
Stereocentres
S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
1369764-02-2
SMILES
CC1=NC(=NC=C1OC[C@]2(C[C@H]2C(=O)NC3=NC=C(C=C3)F)C4=CC(=CC=C4)F)C
InChIKey
MUGXRYIUWFITCP-PGRDOPGGSA-N
InChI
InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1
Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+
[M + H]+ Calcd for C22H21F2N4O2 411.1627
[M + Na]+
[M + Na]+ Calcd for C22H20F2N4NaO2 433.1447
[M − H]−
[M − H]− Calcd for C22H19F2N4O2 409.1482
Elemental analysis
Anal. Calcd for C22H20F2N4O2: C, 64.38; H, 4.91; N, 13.65.

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Names and synonyms

4 names
  • Cyclopropanecarboxamide, 2-[[(2,4-dimethyl-5-pyrimidinyl)oxy]methyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-, (1R,2S)-
  • Lemborexant
  • E 2006
  • Dayvigo

Work with (1R,2S)-2-[[(2,4-Dimethyl-5-pyrimidinyl)oxy]methyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropanecarboxamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Acetamido-5-fluoropyridine100304-88-934 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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