cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methoxy-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide

C23H23FN4O3 — CID 67281908

IUPACcis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methoxy-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide
SMILESCOc1cc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2ccccc2)ncc1F
InChIInChI=1S/C23H23FN4O3/c1-14-20(12-25-15(2)27-14)31-13-23(16-7-5-4-6-8-16)10-17(23)22(29)28-21-9-19(30-3)18(24)11-26-21/h4-9,11-12,17H,10,13H2,1-3H3,(H,26,28,29)/t17-,23+/m0/s1
InChIKeyBMOOSZNCYAPHJA-GAJHUEQPSA-N
MW422.46 g/mol
LogP3.61
Rot. Bonds7

About cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methoxy-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide

cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methoxy-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide (PubChem CID 67281908) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methoxy-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methoxy-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide
PubChem CID67281908
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Namecis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methoxy-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide
SMILESCOc1cc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2ccccc2)ncc1F
InChIInChI=1S/C23H23FN4O3/c1-14-20(12-25-15(2)27-14)31-13-23(16-7-5-4-6-8-16)10-17(23)22(29)28-21-9-19(30-3)18(24)11-26-21/h4-9,11-12,17H,10,13H2,1-3H3,(H,26,28,29)/t17-,23+/m0/s1
InChIKeyBMOOSZNCYAPHJA-GAJHUEQPSA-N
XLogP3.61
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Lemborexant
CID 56944144
(1R,2S)-N-(5-fluoropyridin-2-yl)-2-(((4-(methoxymethyl)-2-methylpyrimidin-5-yl)oxy)methyl)-2-phenylcyclopropanecarboxamide
CID 56944522
(1R,2S)-2-(3-fluorophenyl)-N-(5-fluoropyridin-2-yl)-2-(((4-(methoxymethyl)-2-methylpyrimidin-5-yl)oxy)methyl)cyclopropanecarboxamide
CID 56944620
(1R,2S)-2-(((2,4-dimethylpyrimidin-5-yl)oxy)methyl)-2-(3-fluoro-4-methoxyphenyl)-N-(5-fluoropyridin-2-yl)cyclopropanecarboxamide
CID 56943752
(1R,2S)-2-(((2,4-dimethylpyrimidin-5-yl)oxy)methyl)-N-(5-fluoro-4-methylpyridin-2-yl)-2-(3-fluorophenyl)cyclopropanecarboxamide
CID 56944043
(1R,2S)-2-(((2,4-dimethylpyrimidin-5-yl)oxy)methyl)-N-(5-fluoropyridin-2-yl)-2-phenylcyclopropanecarboxamide
CID 56944044
(1R,2S)-N-(5-chloropyridin-2-yl)-2-(((2,4-dimethylpyrimidin-5-yl)oxy)methyl)-2-phenylcyclopropanecarboxamide
CID 56944045
(1R,2S)-2-(((2,4-dimethylpyrimidin-5-yl)oxy)methyl)-N-(5-fluoro-4-methoxypyridin-2-yl)-2-(3-fluorophenyl)cyclopropanecarboxamide
CID 56944143
(1R,2S)-N-(5-cyanopyridin-2-yl)-2-(((2,4-dimethylpyrimidin-5-yl)oxy)methyl)-2-(3-fluorophenyl)cyclopropanecarboxamide
CID 56944244
(1R,2S)-2-(((2,4-dimethylpyrimidin-5-yl)oxy)methyl)-2-(4-fluorophenyl)-N-(5-fluoropyridin-2-yl)cyclopropanecarboxamide
CID 56944245
cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide
CID 56944337
(1R,2S)-2-(3,5-difluorophenyl)-2-(((2,4-dimethylpyrimidin-5-yl)oxy)methyl)-N-(5-fluoropyridin-2-yl)cyclopropanecarboxamide
CID 56944429

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methoxy-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methoxy-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide (CID 67281908) is cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methoxy-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methoxy-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methoxy-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide is COc1cc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2ccccc2)ncc1F.
What is the InChIKey of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methoxy-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide?
The InChIKey is BMOOSZNCYAPHJA-GAJHUEQPSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-14-20(12-25-15(2)27-14)31-13-23(16-7-5-4-6-8-16)10-17(23)22(29)28-21-9-19(30-3)18(24)11-26-21/h4-9,11-12,17H,10,13H2,1-3H3,(H,26,28,29)/t17-,23+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methoxy-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide?
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methoxy-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methoxy-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 67281908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).