2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[2-[4-(4-fluorophenyl)phenyl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione

C36H33FN6O5 — CID 155469788

About 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[2-[4-(4-fluorophenyl)phenyl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[2-[4-(4-fluorophenyl)phenyl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (PubChem CID 155469788) has the molecular formula C36H33FN6O5 and a molecular weight of 648.70 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[2-[4-(4-fluorophenyl)phenyl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[2-[4-(4-fluorophenyl)phenyl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
• PubChem CID: 155469788
• Molecular Formula: C36H33FN6O5
• Molecular Weight: 648.70 g/mol
• Exact Mass: 648.25
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[2-[4-(4-fluorophenyl)phenyl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)Cc6ccc(-c7ccc(F)cc7)cc6)CC5)c4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C36H33FN6O5/c37-26-10-8-25(9-11-26)24-6-4-22(5-7-24)18-32(45)41-16-14-27(15-17-41)42-21-23(20-39-42)19-38-29-3-1-2-28-33(29)36(48)43(35(28)47)30-12-13-31(44)40-34(30)46/h1-11,20-21,27,30,38H,12-19H2,(H,40,44,46)
• InChIKey: PYJJHCGDIBZQRI-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 133.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.70
LogP ≤ 5	4.11
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-[2-[4-(4-fluorophenyl)phenyl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[2-[4-(4-fluorophenyl)phenyl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (CID 155469788) is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[2-[4-(4-fluorophenyl)phenyl]acetyl]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-[2-[4-(4-fluorophenyl)phenyl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[2-[4-(4-fluorophenyl)phenyl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)Cc6ccc(-c7ccc(F)cc7)cc6)CC5)c4)c3C2=O)C(=O)N1.

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

The InChIKey is PYJJHCGDIBZQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN6O5/c37-26-10-8-25(9-11-26)24-6-4-22(5-7-24)18-32(45)41-16-14-27(15-17-41)42-21-23(20-39-42)19-38-29-3-1-2-28-33(29)36(48)43(35(28)47)30-12-13-31(44)40-34(30)46/h1-11,20-21,27,30,38H,12-19H2,(H,40,44,46).

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

2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[2-[4-(4-fluorophenyl)phenyl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione has a molecular weight of 648.70 g/mol, XLogP of 4.11, 8 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-[2-[4-(4-fluorophenyl)phenyl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 155469788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).