2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione

C27H29F3N6O4 — CID 155469758

About 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (PubChem CID 155469758) has the molecular formula C27H29F3N6O4 and a molecular weight of 558.56 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
• PubChem CID: 155469758
• Molecular Formula: C27H29F3N6O4
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.22
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(CC6(C(F)(F)F)CC6)CC5)c4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C27H29F3N6O4/c28-27(29,30)26(8-9-26)15-34-10-6-17(7-11-34)35-14-16(13-32-35)12-31-19-3-1-2-18-22(19)25(40)36(24(18)39)20-4-5-21(37)33-23(20)38/h1-3,13-14,17,20,31H,4-12,15H2,(H,33,37,38)
• InChIKey: AGPPVFZXJMYFBV-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (CID 155469758) is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(CC6(C(F)(F)F)CC6)CC5)c4)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?

The InChIKey is AGPPVFZXJMYFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O4/c28-27(29,30)26(8-9-26)15-34-10-6-17(7-11-34)35-14-16(13-32-35)12-31-19-3-1-2-18-22(19)25(40)36(24(18)39)20-4-5-21(37)33-23(20)38/h1-3,13-14,17,20,31H,4-12,15H2,(H,33,37,38).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione has a molecular weight of 558.56 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 155469758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).