2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(3-fluorocyclobut-2-ene-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione

C27H27FN6O5 — CID 155469828

About 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(3-fluorocyclobut-2-ene-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(3-fluorocyclobut-2-ene-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (PubChem CID 155469828) has the molecular formula C27H27FN6O5 and a molecular weight of 534.55 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(3-fluorocyclobut-2-ene-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(3-fluorocyclobut-2-ene-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
• PubChem CID: 155469828
• Molecular Formula: C27H27FN6O5
• Molecular Weight: 534.55 g/mol
• Exact Mass: 534.20
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(3-fluorocyclobut-2-ene-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C6C=C(F)C6)CC5)c4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C27H27FN6O5/c28-17-10-16(11-17)25(37)32-8-6-18(7-9-32)33-14-15(13-30-33)12-29-20-3-1-2-19-23(20)27(39)34(26(19)38)21-4-5-22(35)31-24(21)36/h1-3,10,13-14,16,18,21,29H,4-9,11-12H2,(H,31,35,36)
• InChIKey: RTXIVNISVYVRMH-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 133.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	1.93
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-(3-fluorocyclobut-2-ene-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(3-fluorocyclobut-2-ene-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (CID 155469828) is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(3-fluorocyclobut-2-ene-1-carbonyl)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-(3-fluorocyclobut-2-ene-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(3-fluorocyclobut-2-ene-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C6C=C(F)C6)CC5)c4)c3C2=O)C(=O)N1.

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

The InChIKey is RTXIVNISVYVRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O5/c28-17-10-16(11-17)25(37)32-8-6-18(7-9-32)33-14-15(13-30-33)12-29-20-3-1-2-19-23(20)27(39)34(26(19)38)21-4-5-22(35)31-24(21)36/h1-3,10,13-14,16,18,21,29H,4-9,11-12H2,(H,31,35,36).

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

2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(3-fluorocyclobut-2-ene-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione has a molecular weight of 534.55 g/mol, XLogP of 1.93, 6 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-(3-fluorocyclobut-2-ene-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 155469828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).