3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide

C21H27FN4O3S — CID 42431443

IUPAC3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide
SMILESCOc1ccc(F)c(C[C@]2(CCC(=O)NCCSc3nccn3C)CCC(=O)N2)c1
InChIInChI=1S/C21H27FN4O3S/c1-26-11-9-24-20(26)30-12-10-23-18(27)5-7-21(8-6-19(28)25-21)14-15-13-16(29-2)3-4-17(15)22/h3-4,9,11,13H,5-8,10,12,14H2,1-2H3,(H,23,27)(H,25,28)/t21-/m0/s1
InChIKeyWGLPYROKSVWPKH-NRFANRHFSA-N
MW434.54 g/mol
LogP2.45
Rot. Bonds10

About 3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide

3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide (PubChem CID 42431443) has the molecular formula C21H27FN4O3S and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide.

Molecular Properties

Compound Name3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide
PubChem CID42431443
Molecular FormulaC21H27FN4O3S
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC Name3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide
SMILESCOc1ccc(F)c(C[C@]2(CCC(=O)NCCSc3nccn3C)CCC(=O)N2)c1
InChIInChI=1S/C21H27FN4O3S/c1-26-11-9-24-20(26)30-12-10-23-18(27)5-7-21(8-6-19(28)25-21)14-15-13-16(29-2)3-4-17(15)22/h3-4,9,11,13H,5-8,10,12,14H2,1-2H3,(H,23,27)(H,25,28)/t21-/m0/s1
InChIKeyWGLPYROKSVWPKH-NRFANRHFSA-N
XLogP2.45
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide
CID 42170235
3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 45227280
N-(2,3-dihydro-1H-inden-2-yl)-3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42238379
3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(2S)-1-pyridin-2-ylpropan-2-yl]propanamide
CID 26352790
3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(2R)-1-pyridin-2-ylpropan-2-yl]propanamide
CID 26352796
3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(2S)-1-pyridin-2-ylpropan-2-yl]propanamide
CID 26352786
N-[(1-ethylpyrazol-4-yl)methyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 45169113
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42472264
3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3-pyrazol-1-ylphenyl)methyl]propanamide
CID 42210456
5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 126462141
3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 45171932
methyl 2-[(2S)-1-[3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-3-oxopiperazin-2-yl]acetate
CID 26321367

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide?
The IUPAC name of 3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide (CID 42431443) is 3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide.
What is the SMILES notation for 3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide?
The canonical SMILES for 3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide is COc1ccc(F)c(C[C@]2(CCC(=O)NCCSc3nccn3C)CCC(=O)N2)c1.
What is the InChIKey of 3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide?
The InChIKey is WGLPYROKSVWPKH-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27FN4O3S/c1-26-11-9-24-20(26)30-12-10-23-18(27)5-7-21(8-6-19(28)25-21)14-15-13-16(29-2)3-4-17(15)22/h3-4,9,11,13H,5-8,10,12,14H2,1-2H3,(H,23,27)(H,25,28)/t21-/m0/s1.
What are the key properties of 3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide?
3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide has a molecular weight of 434.54 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide is sourced from PubChem (CID 42431443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).