1-[4-[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]ethanone

C26H36FN5O2 — CID 42789817

IUPAC1-[4-[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]ethanone
SMILESCCN1CCN(c2c(C)c(C(=O)N3CCN(C(C)=O)CC3)n(Cc3ccc(F)cc3)c2C)CC1
InChIInChI=1S/C26H36FN5O2/c1-5-28-10-12-30(13-11-28)24-19(2)25(26(34)31-16-14-29(15-17-31)21(4)33)32(20(24)3)18-22-6-8-23(27)9-7-22/h6-9H,5,10-18H2,1-4H3
InChIKeyGPTLXQJXXPPZPX-UHFFFAOYSA-N
MW469.61 g/mol
LogP2.74
Rot. Bonds5

About 1-[4-[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]ethanone

1-[4-[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]ethanone (PubChem CID 42789817) has the molecular formula C26H36FN5O2 and a molecular weight of 469.61 g/mol. Its IUPAC name is 1-[4-[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]ethanone
PubChem CID42789817
Molecular FormulaC26H36FN5O2
Molecular Weight469.61 g/mol
Exact Mass469.29
IUPAC Name1-[4-[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]ethanone
SMILESCCN1CCN(c2c(C)c(C(=O)N3CCN(C(C)=O)CC3)n(Cc3ccc(F)cc3)c2C)CC1
InChIInChI=1S/C26H36FN5O2/c1-5-28-10-12-30(13-11-28)24-19(2)25(26(34)31-16-14-29(15-17-31)21(4)33)32(20(24)3)18-22-6-8-23(27)9-7-22/h6-9H,5,10-18H2,1-4H3
InChIKeyGPTLXQJXXPPZPX-UHFFFAOYSA-N
XLogP2.74
TPSA52.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 42789813
ethyl 4-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate
CID 42789701
ethyl 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate
CID 42789733
(4-ethylpiperazin-1-yl)-[3-methyl-1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindol-2-yl]methanone
CID 3468302
1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-yl-N-(2-phenylethyl)pyrrole-2-carboxamide
CID 4660277
1-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-N-(4-fluorophenyl)piperazine-1,4-dicarboxamide
CID 175260722
6-(4-ethylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 7080709
(1-ethyl-3-methylpyrazol-4-yl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19478100
(1-ethylpyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19279210
[4-ethyl-1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42669630
(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 17458444
1-ethyl-4-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]piperazine-2,3-dione
CID 53135726

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]ethanone (CID 42789817) is 1-[4-[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]ethanone is CCN1CCN(c2c(C)c(C(=O)N3CCN(C(C)=O)CC3)n(Cc3ccc(F)cc3)c2C)CC1.
What is the InChIKey of 1-[4-[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is GPTLXQJXXPPZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN5O2/c1-5-28-10-12-30(13-11-28)24-19(2)25(26(34)31-16-14-29(15-17-31)21(4)33)32(20(24)3)18-22-6-8-23(27)9-7-22/h6-9H,5,10-18H2,1-4H3.
What are the key properties of 1-[4-[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]ethanone?
1-[4-[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 469.61 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42789817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).