1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone

C28H33FN4O4S — CID 67279829

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCn3cccc3C2CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1
InChIInChI=1S/C28H33FN4O4S/c1-20-17-24(37-3)18-21(2)28(20)38(35,36)33-16-15-31-10-4-5-25(31)26(33)19-27(34)32-13-11-30(12-14-32)23-8-6-22(29)7-9-23/h4-10,17-18,26H,11-16,19H2,1-3H3
InChIKeyJYUSLMCHEJOQLD-UHFFFAOYSA-N
MW540.66 g/mol
LogP3.74
Rot. Bonds6

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone (PubChem CID 67279829) has the molecular formula C28H33FN4O4S and a molecular weight of 540.66 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone
PubChem CID67279829
Molecular FormulaC28H33FN4O4S
Molecular Weight540.66 g/mol
Exact Mass540.22
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCn3cccc3C2CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1
InChIInChI=1S/C28H33FN4O4S/c1-20-17-24(37-3)18-21(2)28(20)38(35,36)33-16-15-31-10-4-5-25(31)26(33)19-27(34)32-13-11-30(12-14-32)23-8-6-22(29)7-9-23/h4-10,17-18,26H,11-16,19H2,1-3H3
InChIKeyJYUSLMCHEJOQLD-UHFFFAOYSA-N
XLogP3.74
TPSA75.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone with MolForge

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone
CID 67135205
[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methanol
CID 59486405
2-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 46909278
2-[1-(2,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 42798205
2-[2-(benzenesulfonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 67135386
1-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 46909277
(4-fluorophenyl)methyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium
CID 8593037
(E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 8967264
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
1-(2,4-dimethoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994247
4-(4-bromophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
CID 16584902
[4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 30128027

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone (CID 67279829) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone is COc1cc(C)c(S(=O)(=O)N2CCn3cccc3C2CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone?
The InChIKey is JYUSLMCHEJOQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4S/c1-20-17-24(37-3)18-21(2)28(20)38(35,36)33-16-15-31-10-4-5-25(31)26(33)19-27(34)32-13-11-30(12-14-32)23-8-6-22(29)7-9-23/h4-10,17-18,26H,11-16,19H2,1-3H3.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone has a molecular weight of 540.66 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone is sourced from PubChem (CID 67279829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).