cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide

C24H23N5O3 — CID 56944521

IUPACcis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide
SMILESCOCc1nc(C)ncc1OC[C@@]1(c2ccccc2)C[C@H]1C(=O)Nc1ccc(C#N)cn1
InChIInChI=1S/C24H23N5O3/c1-16-26-13-21(20(28-16)14-31-2)32-15-24(18-6-4-3-5-7-18)10-19(24)23(30)29-22-9-8-17(11-25)12-27-22/h3-9,12-13,19H,10,14-15H2,1-2H3,(H,27,29,30)/t19-,24+/m0/s1
InChIKeyKGCFKTIHNRZJNJ-YADARESESA-N
MW429.48 g/mol
LogP3.17
Rot. Bonds8

About cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide

cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 56944521) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID56944521
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Namecis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide
SMILESCOCc1nc(C)ncc1OC[C@@]1(c2ccccc2)C[C@H]1C(=O)Nc1ccc(C#N)cn1
InChIInChI=1S/C24H23N5O3/c1-16-26-13-21(20(28-16)14-31-2)32-15-24(18-6-4-3-5-7-18)10-19(24)23(30)29-22-9-8-17(11-25)12-27-22/h3-9,12-13,19H,10,14-15H2,1-2H3,(H,27,29,30)/t19-,24+/m0/s1
InChIKeyKGCFKTIHNRZJNJ-YADARESESA-N
XLogP3.17
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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)-N-(5-cyano-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide (CID 56944521) is cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide is COCc1nc(C)ncc1OC[C@@]1(c2ccccc2)C[C@H]1C(=O)Nc1ccc(C#N)cn1.
What is the InChIKey of cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is KGCFKTIHNRZJNJ-YADARESESA-N. The full InChI is InChI=1S/C24H23N5O3/c1-16-26-13-21(20(28-16)14-31-2)32-15-24(18-6-4-3-5-7-18)10-19(24)23(30)29-22-9-8-17(11-25)12-27-22/h3-9,12-13,19H,10,14-15H2,1-2H3,(H,27,29,30)/t19-,24+/m0/s1.
What are the key properties of cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide?
cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 56944521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).