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

C30H37F2N5O — CID 42789813

IUPAC[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESCCN1CCN(c2c(C)c(C(=O)N3CCN(c4ccccc4F)CC3)n(Cc3ccc(F)cc3)c2C)CC1
InChIInChI=1S/C30H37F2N5O/c1-4-33-13-15-35(16-14-33)28-22(2)29(37(23(28)3)21-24-9-11-25(31)12-10-24)30(38)36-19-17-34(18-20-36)27-8-6-5-7-26(27)32/h5-12H,4,13-21H2,1-3H3
InChIKeyZUCINLYKNMJOHB-UHFFFAOYSA-N
MW521.66 g/mol
LogP4.54
Rot. Bonds6

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

[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 42789813) has the molecular formula C30H37F2N5O and a molecular weight of 521.66 g/mol. Its IUPAC name is [4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID42789813
Molecular FormulaC30H37F2N5O
Molecular Weight521.66 g/mol
Exact Mass521.30
IUPAC Name[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESCCN1CCN(c2c(C)c(C(=O)N3CCN(c4ccccc4F)CC3)n(Cc3ccc(F)cc3)c2C)CC1
InChIInChI=1S/C30H37F2N5O/c1-4-33-13-15-35(16-14-33)28-22(2)29(37(23(28)3)21-24-9-11-25(31)12-10-24)30(38)36-19-17-34(18-20-36)27-8-6-5-7-26(27)32/h5-12H,4,13-21H2,1-3H3
InChIKeyZUCINLYKNMJOHB-UHFFFAOYSA-N
XLogP4.54
TPSA34.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]ethanone
CID 42789817
ethyl 4-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate
CID 42789701
[4-ethyl-3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 46134297
(4-ethylpiperazin-1-yl)-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]cyclopropyl]methanone
CID 109134358
[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 43922439
1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-yl-N-(2-phenylethyl)pyrrole-2-carboxamide
CID 4660277
[4-ethyl-1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42669630
ethyl 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate
CID 42789733
[5-(4-fluorophenyl)furan-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 17447640
2-(4-fluorophenyl)-1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone
CID 37405024
(4-ethylpiperazin-1-yl)-[3-methyl-1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindol-2-yl]methanone
CID 3468302
(4-ethylpiperazin-1-yl)-[6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methanone
CID 109345442

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 42789813) is [4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is CCN1CCN(c2c(C)c(C(=O)N3CCN(c4ccccc4F)CC3)n(Cc3ccc(F)cc3)c2C)CC1.
What is the InChIKey of [4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is ZUCINLYKNMJOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N5O/c1-4-33-13-15-35(16-14-33)28-22(2)29(37(23(28)3)21-24-9-11-25(31)12-10-24)30(38)36-19-17-34(18-20-36)27-8-6-5-7-26(27)32/h5-12H,4,13-21H2,1-3H3.
What are the key properties of [4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 521.66 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42789813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).