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

C30H28F3N3O4 — CID 158792100

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

4-[3-oxo-7-[[4-[[6-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 158792100) has the molecular formula C30H28F3N3O4 and a molecular weight of 551.57 g/mol. Its IUPAC name is 4-[3-oxo-7-[[4-[[6-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-oxo-7-[[4-[[6-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 158792100
• Molecular Formula: C30H28F3N3O4
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.20
• IUPAC Name: 4-[3-oxo-7-[[4-[[6-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: O=C1CCC(N2Cc3c(OCc4ccc(CN5CCn6c(ccc6C(F)(F)F)C5)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C30H28F3N3O4/c31-30(32,33)28-11-8-21-16-34(12-13-35(21)28)15-19-4-6-20(7-5-19)18-40-27-3-1-2-23-24(27)17-36(29(23)39)25-10-9-22(37)14-26(25)38/h1-8,11,25H,9-10,12-18H2
• InChIKey: GGEXSPBVOKHMBW-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 71.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[3-oxo-7-[[4-[[6-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 158792100) is 4-[3-oxo-7-[[4-[[6-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

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

The canonical SMILES for 4-[3-oxo-7-[[4-[[6-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CCn6c(ccc6C(F)(F)F)C5)cc4)cccc3C2=O)C(=O)C1.

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

The InChIKey is GGEXSPBVOKHMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O4/c31-30(32,33)28-11-8-21-16-34(12-13-35(21)28)15-19-4-6-20(7-5-19)18-40-27-3-1-2-23-24(27)17-36(29(23)39)25-10-9-22(37)14-26(25)38/h1-8,11,25H,9-10,12-18H2.

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

4-[3-oxo-7-[[4-[[6-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 551.57 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-oxo-7-[[4-[[6-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 158792100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).