[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C26H27FN2O5S — CID 2110663

IUPAC[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C26H27FN2O5S/c1-17-6-12-22(13-7-17)35(32,33)28-14-4-5-24(28)26(31)34-16-25(30)23-15-18(2)29(19(23)3)21-10-8-20(27)9-11-21/h6-13,15,24H,4-5,14,16H2,1-3H3/t24-/m0/s1
InChIKeyZRUCNPRKEWTYBA-DEOSSOPVSA-N
MW498.58 g/mol
LogP4.12
Rot. Bonds7

About [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 2110663) has the molecular formula C26H27FN2O5S and a molecular weight of 498.58 g/mol. Its IUPAC name is [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID2110663
Molecular FormulaC26H27FN2O5S
Molecular Weight498.58 g/mol
Exact Mass498.16
IUPAC Name[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C26H27FN2O5S/c1-17-6-12-22(13-7-17)35(32,33)28-14-4-5-24(28)26(31)34-16-25(30)23-15-18(2)29(19(23)3)21-10-8-20(27)9-11-21/h6-13,15,24H,4-5,14,16H2,1-3H3/t24-/m0/s1
InChIKeyZRUCNPRKEWTYBA-DEOSSOPVSA-N
XLogP4.12
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3407189
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55943711
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 98364057
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 51920775
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
[2-(1H-indol-3-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3902851
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone
CID 110656353
[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907586
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 3524331
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
trans-[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 40607794
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55305978

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 2110663) is [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1.
What is the InChIKey of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is ZRUCNPRKEWTYBA-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27FN2O5S/c1-17-6-12-22(13-7-17)35(32,33)28-14-4-5-24(28)26(31)34-16-25(30)23-15-18(2)29(19(23)3)21-10-8-20(27)9-11-21/h6-13,15,24H,4-5,14,16H2,1-3H3/t24-/m0/s1.
What are the key properties of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 2110663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).