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

C23H23ClN4O3 — CID 67473969

IUPACcis-(1R,2S)-N-(4-chloro-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)Nc1cc(Cl)ccn1
InChIInChI=1S/C23H23ClN4O3/c1-15-26-12-20(19(27-15)13-30-2)31-14-23(16-6-4-3-5-7-16)11-18(23)22(29)28-21-10-17(24)8-9-25-21/h3-10,12,18H,11,13-14H2,1-2H3,(H,25,28,29)/t18-,23+/m0/s1
InChIKeyYTHZVOCAKIZFLM-FDDCHVKYSA-N
MW438.92 g/mol
LogP3.96
Rot. Bonds8

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

cis-(1R,2S)-N-(4-chloro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 67473969) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is cis-(1R,2S)-N-(4-chloro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-(4-chloro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID67473969
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Namecis-(1R,2S)-N-(4-chloro-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)Nc1cc(Cl)ccn1
InChIInChI=1S/C23H23ClN4O3/c1-15-26-12-20(19(27-15)13-30-2)31-14-23(16-6-4-3-5-7-16)11-18(23)22(29)28-21-10-17(24)8-9-25-21/h3-10,12,18H,11,13-14H2,1-2H3,(H,25,28,29)/t18-,23+/m0/s1
InChIKeyYTHZVOCAKIZFLM-FDDCHVKYSA-N
XLogP3.96
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(4-methoxy-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide
CID 67473925
2-(3-chlorophenyl)-N-(4-fluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide
CID 67474012
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methyl-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide
CID 67283149
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)-N-(4-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
CID 150811899
cis-(1R,2S)-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-2-[[4-(hydroxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide
CID 56943658
cis-(1R,2S)-N-(4,6-difluoro-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide
CID 67282857
2-(3-chlorophenyl)-N-(5-cyano-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxamide
CID 67473979
N-(5-chloro-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide
CID 67473954
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide
CID 67473920
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-pyridin-3-ylcyclopropane-1-carboxamide
CID 67473935
2-(4-chlorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid
CID 67473848
N-(4-chloro-2-pyridinyl)-2-(3,4-dimethoxybenzoyl)-2-phenylcyclopropane-1-carboxamide
CID 57388194

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-(4-chloro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-(4-chloro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide (CID 67473969) is cis-(1R,2S)-N-(4-chloro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-(4-chloro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-(4-chloro-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)Nc1cc(Cl)ccn1.
What is the InChIKey of cis-(1R,2S)-N-(4-chloro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is YTHZVOCAKIZFLM-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-15-26-12-20(19(27-15)13-30-2)31-14-23(16-6-4-3-5-7-16)11-18(23)22(29)28-21-10-17(24)8-9-25-21/h3-10,12,18H,11,13-14H2,1-2H3,(H,25,28,29)/t18-,23+/m0/s1.
What are the key properties of cis-(1R,2S)-N-(4-chloro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide?
cis-(1R,2S)-N-(4-chloro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 438.92 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-(4-chloro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 67473969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).