2-[1-(2,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C26H28F2N4O2 — CID 42798205

About 2-[1-(2,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

2-[1-(2,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 42798205) has the molecular formula C26H28F2N4O2 and a molecular weight of 466.53 g/mol. Its IUPAC name is 2-[1-(2,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[1-(2,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
• PubChem CID: 42798205
• Molecular Formula: C26H28F2N4O2
• Molecular Weight: 466.53 g/mol
• Exact Mass: 466.22
• IUPAC Name: 2-[1-(2,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
• SMILES: COc1ccc(N2CCN(C(=O)CN3CCn4cccc4C3c3ccc(F)cc3F)CC2)cc1
• InChI: InChI=1S/C26H28F2N4O2/c1-34-21-7-5-20(6-8-21)29-11-14-31(15-12-29)25(33)18-32-16-13-30-10-2-3-24(30)26(32)22-9-4-19(27)17-23(22)28/h2-10,17,26H,11-16,18H2,1H3
• InChIKey: VYSXRJCQVIGCCQ-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 40.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.53
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?

The IUPAC name of 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) is 2-[1-(2,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[1-(2,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[1-(2,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)CN3CCn4cccc4C3c3ccc(F)cc3F)CC2)cc1.

What is the InChIKey of 2-[1-(2,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?

The InChIKey is VYSXRJCQVIGCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O2/c1-34-21-7-5-20(6-8-21)29-11-14-31(15-12-29)25(33)18-32-16-13-30-10-2-3-24(30)26(32)22-9-4-19(27)17-23(22)28/h2-10,17,26H,11-16,18H2,1H3.

What are the key properties of 2-[1-(2,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?

2-[1-(2,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 466.53 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 42798205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).