1-[4-(2-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 67134963

About 1-[4-(2-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-(2-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 67134963) has the molecular formula C28H33FN4O4S and a molecular weight of 540.66 g/mol. Its IUPAC name is 1-[4-(2-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 Name: 1-[4-(2-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: 67134963
• Molecular Formula: C28H33FN4O4S
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.22
• IUPAC Name: 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone
• SMILES: COc1cc(C)c(S(=O)(=O)N2CCn3cccc3C2CC(=O)N2CCN(c3ccccc3F)CC2)c(C)c1
• InChI: InChI=1S/C28H33FN4O4S/c1-20-17-22(37-3)18-21(2)28(20)38(35,36)33-16-15-30-10-6-9-25(30)26(33)19-27(34)32-13-11-31(12-14-32)24-8-5-4-7-23(24)29/h4-10,17-18,26H,11-16,19H2,1-3H3
• InChIKey: WJMWHRNCLOLWSJ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 75.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-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-(2-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 67134963) is 1-[4-(2-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-(2-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-(2-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(c3ccccc3F)CC2)c(C)c1.

What is the InChIKey of 1-[4-(2-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 WJMWHRNCLOLWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4S/c1-20-17-22(37-3)18-21(2)28(20)38(35,36)33-16-15-30-10-6-9-25(30)26(33)19-27(34)32-13-11-31(12-14-32)24-8-5-4-7-23(24)29/h4-10,17-18,26H,11-16,19H2,1-3H3.

What are the key properties of 1-[4-(2-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-(2-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-(2-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 67134963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).