3-[3-oxo-7-[[4-[[7-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

C29H27F3N4O4 — CID 146492085

About 3-[3-oxo-7-[[4-[[7-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[4-[[7-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146492085) has the molecular formula C29H27F3N4O4 and a molecular weight of 552.55 g/mol. Its IUPAC name is 3-[3-oxo-7-[[4-[[7-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-7-[[4-[[7-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146492085
• Molecular Formula: C29H27F3N4O4
• Molecular Weight: 552.55 g/mol
• Exact Mass: 552.20
• IUPAC Name: 3-[3-oxo-7-[[4-[[7-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(OCc4ccc(CN5CCn6cc(C(F)(F)F)cc6C5)cc4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C29H27F3N4O4/c30-29(31,32)20-12-21-15-34(10-11-35(21)14-20)13-18-4-6-19(7-5-18)17-40-25-3-1-2-22-23(25)16-36(28(22)39)24-8-9-26(37)33-27(24)38/h1-7,12,14,24H,8-11,13,15-17H2,(H,33,37,38)
• InChIKey: JPMUEECRHCOEIE-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[[4-[[7-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-7-[[4-[[7-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146492085) is 3-[3-oxo-7-[[4-[[7-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-7-[[4-[[7-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-7-[[4-[[7-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CCn6cc(C(F)(F)F)cc6C5)cc4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-7-[[4-[[7-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is JPMUEECRHCOEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O4/c30-29(31,32)20-12-21-15-34(10-11-35(21)14-20)13-18-4-6-19(7-5-18)17-40-25-3-1-2-22-23(25)16-36(28(22)39)24-8-9-26(37)33-27(24)38/h1-7,12,14,24H,8-11,13,15-17H2,(H,33,37,38).

What are the key properties of 3-[3-oxo-7-[[4-[[7-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-7-[[4-[[7-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 552.55 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-7-[[4-[[7-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146492085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).