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

C33H33FN6O5 — CID 155469875

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

2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[1-[(4-fluorophenyl)methyl]cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (PubChem CID 155469875) has the molecular formula C33H33FN6O5 and a molecular weight of 612.66 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[1-[(4-fluorophenyl)methyl]cyclopropanecarbonyl]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-[(4-fluorophenyl)methyl]cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
• PubChem CID: 155469875
• Molecular Formula: C33H33FN6O5
• Molecular Weight: 612.66 g/mol
• Exact Mass: 612.25
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[1-[(4-fluorophenyl)methyl]cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C6(Cc7ccc(F)cc7)CC6)CC5)c4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C33H33FN6O5/c34-22-6-4-20(5-7-22)16-33(12-13-33)32(45)38-14-10-23(11-15-38)39-19-21(18-36-39)17-35-25-3-1-2-24-28(25)31(44)40(30(24)43)26-8-9-27(41)37-29(26)42/h1-7,18-19,23,26,35H,8-17H2,(H,37,41,42)
• InChIKey: NDAGWFYPSUXEMZ-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 133.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.66
LogP ≤ 5	3.22
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-[(4-fluorophenyl)methyl]cyclopropanecarbonyl]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-[(4-fluorophenyl)methyl]cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (CID 155469875) is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[1-[(4-fluorophenyl)methyl]cyclopropanecarbonyl]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-[(4-fluorophenyl)methyl]cyclopropanecarbonyl]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-[(4-fluorophenyl)methyl]cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C6(Cc7ccc(F)cc7)CC6)CC5)c4)c3C2=O)C(=O)N1.

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

The InChIKey is NDAGWFYPSUXEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O5/c34-22-6-4-20(5-7-22)16-33(12-13-33)32(45)38-14-10-23(11-15-38)39-19-21(18-36-39)17-35-25-3-1-2-24-28(25)31(44)40(30(24)43)26-8-9-27(41)37-29(26)42/h1-7,18-19,23,26,35H,8-17H2,(H,37,41,42).

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

2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[1-[(4-fluorophenyl)methyl]cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione has a molecular weight of 612.66 g/mol, XLogP of 3.22, 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-[1-[(4-fluorophenyl)methyl]cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 155469875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).