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

C39H36FN9O4 — CID 166784450

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

2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione (PubChem CID 166784450) has the molecular formula C39H36FN9O4 and a molecular weight of 713.77 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione
• PubChem CID: 166784450
• Molecular Formula: C39H36FN9O4
• Molecular Weight: 713.77 g/mol
• Exact Mass: 713.29
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NC4CCN(c5cccc(-c6cnc7ccc(N8CCCC8c8cccc(F)c8)nn67)n5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C39H36FN9O4/c40-24-5-1-4-23(20-24)30-7-3-17-47(30)35-13-12-33-41-22-32(49(33)45-35)29-6-2-8-34(43-29)46-18-15-25(16-19-46)42-26-9-10-27-28(21-26)39(53)48(38(27)52)31-11-14-36(50)44-37(31)51/h1-2,4-6,8-10,12-13,20-22,25,30-31,42H,3,7,11,14-19H2,(H,44,50,51)
• InChIKey: SRXPDWZODRJBPV-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 145.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.77
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
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-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione (CID 166784450) is 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NC4CCN(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-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione?

The InChIKey is SRXPDWZODRJBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36FN9O4/c40-24-5-1-4-23(20-24)30-7-3-17-47(30)35-13-12-33-41-22-32(49(33)45-35)29-6-2-8-34(43-29)46-18-15-25(16-19-46)42-26-9-10-27-28(21-26)39(53)48(38(27)52)31-11-14-36(50)44-37(31)51/h1-2,4-6,8-10,12-13,20-22,25,30-31,42H,3,7,11,14-19H2,(H,44,50,51).

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

2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione has a molecular weight of 713.77 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione is sourced from PubChem (CID 166784450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).