1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C25H29FN4O — CID 8596859

IUPAC1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(c3ccccn3)CC2)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C25H29FN4O/c1-19-17-23(20(2)30(19)12-10-21-6-8-22(26)9-7-21)24(31)18-28-13-15-29(16-14-28)25-5-3-4-11-27-25/h3-9,11,17H,10,12-16,18H2,1-2H3
InChIKeyMJQBZMGSRDVENS-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.89
Rot. Bonds7

About 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone

1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 8596859) has the molecular formula C25H29FN4O and a molecular weight of 420.53 g/mol. Its IUPAC name is 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID8596859
Molecular FormulaC25H29FN4O
Molecular Weight420.53 g/mol
Exact Mass420.23
IUPAC Name1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(c3ccccn3)CC2)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C25H29FN4O/c1-19-17-23(20(2)30(19)12-10-21-6-8-22(26)9-7-21)24(31)18-28-13-15-29(16-14-28)25-5-3-4-11-27-25/h3-9,11,17H,10,12-16,18H2,1-2H3
InChIKeyMJQBZMGSRDVENS-UHFFFAOYSA-N
XLogP3.89
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 17442702
2-[4-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78817641
1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 9442858
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4237441
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 56527285
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8688221
(5R)-3-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione
CID 41169021
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891305
1-(furan-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 43228329
2-(4-pyridin-2-ylpiperazin-1-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 43219792
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 26551436
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4285291

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 8596859) is 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone is Cc1cc(C(=O)CN2CCN(c3ccccn3)CC2)c(C)n1CCc1ccc(F)cc1.
What is the InChIKey of 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is MJQBZMGSRDVENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O/c1-19-17-23(20(2)30(19)12-10-21-6-8-22(26)9-7-21)24(31)18-28-13-15-29(16-14-28)25-5-3-4-11-27-25/h3-9,11,17H,10,12-16,18H2,1-2H3.
What are the key properties of 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 420.53 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 8596859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).