(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide

C26H30N4O2 — CID 92589298

IUPAC(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCCc1ncc(CN2CC[C@](Cc3ccc(-c4ccccc4OC)cc3)(C(N)=O)C2)cn1
InChIInChI=1S/C26H30N4O2/c1-3-24-28-15-20(16-29-24)17-30-13-12-26(18-30,25(27)31)14-19-8-10-21(11-9-19)22-6-4-5-7-23(22)32-2/h4-11,15-16H,3,12-14,17-18H2,1-2H3,(H2,27,31)/t26-/m1/s1
InChIKeyUGXSXTIOGCWBND-AREMUKBSSA-N
MW430.55 g/mol
LogP3.63
Rot. Bonds8

About (3S)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide

(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 92589298) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is (3S)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID92589298
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCCc1ncc(CN2CC[C@](Cc3ccc(-c4ccccc4OC)cc3)(C(N)=O)C2)cn1
InChIInChI=1S/C26H30N4O2/c1-3-24-28-15-20(16-29-24)17-30-13-12-26(18-30,25(27)31)14-19-8-10-21(11-9-19)22-6-4-5-7-23(22)32-2/h4-11,15-16H,3,12-14,17-18H2,1-2H3,(H2,27,31)/t26-/m1/s1
InChIKeyUGXSXTIOGCWBND-AREMUKBSSA-N
XLogP3.63
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[(2-ethylpyrimidin-5-yl)methyl]-N,N-dimethyl-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92589293
(3R)-N-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92589296
(3S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-[2-(4-methylphenyl)acetyl]pyrrolidine-3-carboxamide
CID 92557558
1-[(2-ethylpyrimidin-5-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
CID 70776089
1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231630
1-(cyclopropanecarbonyl)-N-ethyl-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 110231502
(3R)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid
CID 124751059
1-[(3,4-dimethoxyphenyl)methyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232730
1-(cyclopentanecarbonyl)-N-ethyl-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 110231496
(3S)-N-ethyl-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-propanoylpyrrolidine-3-carboxamide
CID 92584946
(3S)-1-(cyclopropanecarbonyl)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92579727
1-[(3,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232347

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide (CID 92589298) is (3S)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide is CCc1ncc(CN2CC[C@](Cc3ccc(-c4ccccc4OC)cc3)(C(N)=O)C2)cn1.
What is the InChIKey of (3S)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is UGXSXTIOGCWBND-AREMUKBSSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-3-24-28-15-20(16-29-24)17-30-13-12-26(18-30,25(27)31)14-19-8-10-21(11-9-19)22-6-4-5-7-23(22)32-2/h4-11,15-16H,3,12-14,17-18H2,1-2H3,(H2,27,31)/t26-/m1/s1.
What are the key properties of (3S)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide?
(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 430.55 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92589298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).