2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]isoindole-1,3-dione

C40H38FN9O4 — CID 166784277

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 166784277) has the molecular formula C40H38FN9O4 and a molecular weight of 727.80 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
• PubChem CID: 166784277
• Molecular Formula: C40H38FN9O4
• Molecular Weight: 727.80 g/mol
• Exact Mass: 727.30
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(CCN4CCN(c5cccc(-c6cnc7ccc(N8CCCC8c8cccc(F)c8)nn67)n5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C40H38FN9O4/c41-27-5-1-4-26(23-27)31-7-3-16-48(31)36-13-12-34-42-24-33(50(34)45-36)30-6-2-8-35(43-30)47-20-18-46(19-21-47)17-15-25-9-10-28-29(22-25)40(54)49(39(28)53)32-11-14-37(51)44-38(32)52/h1-2,4-6,8-10,12-13,22-24,31-32H,3,7,11,14-21H2,(H,44,51,52)
• InChIKey: BUIXFWUZBHTWJB-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 136.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.80
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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)-5-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]isoindole-1,3-dione (CID 166784277) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CCN4CCN(c5cccc(-c6cnc7ccc(N8CCCC8c8cccc(F)c8)nn67)n5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?

The InChIKey is BUIXFWUZBHTWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38FN9O4/c41-27-5-1-4-26(23-27)31-7-3-16-48(31)36-13-12-34-42-24-33(50(34)45-36)30-6-2-8-35(43-30)47-20-18-46(19-21-47)17-15-25-9-10-28-29(22-25)40(54)49(39(28)53)32-11-14-37(51)44-38(32)52/h1-2,4-6,8-10,12-13,22-24,31-32H,3,7,11,14-21H2,(H,44,51,52).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 727.80 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 166784277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).