2-(2,6-dioxopiperidin-3-yl)-4-[methyl-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]isoindole-1,3-dione

C24H25F3N6O4 — CID 139535566

About 2-(2,6-dioxopiperidin-3-yl)-4-[methyl-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[methyl-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]isoindole-1,3-dione (PubChem CID 139535566) has the molecular formula C24H25F3N6O4 and a molecular weight of 518.50 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[methyl-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[methyl-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]isoindole-1,3-dione
• PubChem CID: 139535566
• Molecular Formula: C24H25F3N6O4
• Molecular Weight: 518.50 g/mol
• Exact Mass: 518.19
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[methyl-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]isoindole-1,3-dione
• SMILES: CN(c1cnn(C2CCN(CC(F)(F)F)CC2)c1)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C24H25F3N6O4/c1-30(15-11-28-32(12-15)14-7-9-31(10-8-14)13-24(25,26)27)17-4-2-3-16-20(17)23(37)33(22(16)36)18-5-6-19(34)29-21(18)35/h2-4,11-12,14,18H,5-10,13H2,1H3,(H,29,34,35)
• InChIKey: PELJXTKIFQEBAK-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 107.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.50
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
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-[methyl-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[methyl-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]isoindole-1,3-dione (CID 139535566) is 2-(2,6-dioxopiperidin-3-yl)-4-[methyl-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[methyl-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]isoindole-1,3-dione is CN(c1cnn(C2CCN(CC(F)(F)F)CC2)c1)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

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

The InChIKey is PELJXTKIFQEBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O4/c1-30(15-11-28-32(12-15)14-7-9-31(10-8-14)13-24(25,26)27)17-4-2-3-16-20(17)23(37)33(22(16)36)18-5-6-19(34)29-21(18)35/h2-4,11-12,14,18H,5-10,13H2,1H3,(H,29,34,35).

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

2-(2,6-dioxopiperidin-3-yl)-4-[methyl-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]isoindole-1,3-dione has a molecular weight of 518.50 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[methyl-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]isoindole-1,3-dione is sourced from PubChem (CID 139535566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).