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

C₄₂H₄₁FN₁₀O₅ — CID 156767432

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

2-(2,6-dioxopiperidin-3-yl)-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]amino]isoindole-1,3-dione (PubChem CID 156767432) has the molecular formula C₄₂H₄₁FN₁₀O₅ and a molecular weight of 784.85 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]amino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]amino]isoindole-1,3-dione
• PubChem CID: 156767432
• Molecular Formula: C₄₂H₄₁FN₁₀O₅
• Molecular Weight: 784.85 g/mol
• Exact Mass: 784.32
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]amino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C42H41FN10O5/c43-27-6-1-5-26(23-27)32-8-4-18-51(32)37-15-14-35-45-25-34(53(35)48-37)31-7-2-9-36(46-31)49-19-21-50(22-20-49)39(55)10-3-17-44-28-11-12-29-30(24-28)42(58)52(41(29)57)33-13-16-38(54)47-40(33)56/h1-2,5-7,9,11-12,14-15,23-25,32-33,44H,3-4,8,10,13,16-22H2,(H,47,54,56)/t32-,33?/m1/s1
• InChIKey: ABPGYQDXVKIEDA-KWRHIPAJSA-N
• XLogP: 4.21
• TPSA: 165.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.85
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]amino]isoindole-1,3-dione (CID 156767432) is 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]amino]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]amino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cc3C2=O)C(=O)N1.

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

The InChIKey is ABPGYQDXVKIEDA-KWRHIPAJSA-N. The full InChI is InChI=1S/C42H41FN10O5/c43-27-6-1-5-26(23-27)32-8-4-18-51(32)37-15-14-35-45-25-34(53(35)48-37)31-7-2-9-36(46-31)49-19-21-50(22-20-49)39(55)10-3-17-44-28-11-12-29-30(24-28)42(58)52(41(29)57)33-13-16-38(54)47-40(33)56/h1-2,5-7,9,11-12,14-15,23-25,32-33,44H,3-4,8,10,13,16-22H2,(H,47,54,56)/t32-,33?/m1/s1.

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

2-(2,6-dioxopiperidin-3-yl)-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]amino]isoindole-1,3-dione has a molecular weight of 784.85 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 156767432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156767432 — identifiers, structure, computed properties (public domain)

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