[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

C20H26FN3O3S — CID 56533673

IUPAC[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)c(C)n1-c1ccccc1F
InChIInChI=1S/C20H26FN3O3S/c1-15-14-17(16(2)24(15)19-7-5-4-6-18(19)21)20(25)23-10-8-22(9-11-23)12-13-28(3,26)27/h4-7,14H,8-13H2,1-3H3
InChIKeyHYKGRQZESLTAME-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.04
Rot. Bonds5

About [1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (PubChem CID 56533673) has the molecular formula C20H26FN3O3S and a molecular weight of 407.51 g/mol. Its IUPAC name is [1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
PubChem CID56533673
Molecular FormulaC20H26FN3O3S
Molecular Weight407.51 g/mol
Exact Mass407.17
IUPAC Name[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)c(C)n1-c1ccccc1F
InChIInChI=1S/C20H26FN3O3S/c1-15-14-17(16(2)24(15)19-7-5-4-6-18(19)21)20(25)23-10-8-22(9-11-23)12-13-28(3,26)27/h4-7,14H,8-13H2,1-3H3
InChIKeyHYKGRQZESLTAME-UHFFFAOYSA-N
XLogP2.04
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetamide
CID 37213673
[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56533740
(2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753470
(5-fluoro-2-methylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone
CID 134704091
2-fluoro-N-[2-methyl-5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]benzamide
CID 56543165
3-(2,6-difluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one
CID 72687142
ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate
CID 42665692
1-[4-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 24718477
(4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94448657
(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 78863039
[4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 47314564
[2-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 56571912

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (CID 56533673) is [1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)c(C)n1-c1ccccc1F.
What is the InChIKey of [1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The InChIKey is HYKGRQZESLTAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3S/c1-15-14-17(16(2)24(15)19-7-5-4-6-18(19)21)20(25)23-10-8-22(9-11-23)12-13-28(3,26)27/h4-7,14H,8-13H2,1-3H3.
What are the key properties of [1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone has a molecular weight of 407.51 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 56533673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).