[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate;3-[6-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine

C91H94F2N20O9S — CID 160828741

About [1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate;3-[6-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine

[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate;3-[6-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine (PubChem CID 160828741) has the molecular formula C91H94F2N20O9S and a molecular weight of 1681.95 g/mol. Its IUPAC name is [1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate;3-[6-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine.

Molecular Properties

• Compound Name: [1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate;3-[6-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine
• PubChem CID: 160828741
• Molecular Formula: C91H94F2N20O9S
• Molecular Weight: 1681.95 g/mol
• Exact Mass: 1680.72
• IUPAC Name: [1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate;3-[6-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine
• SMILES: Cc1ccc(S(=O)(=O)OCC2CN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)cc1.Fc1cccc([C@H]2CCCN2c2ccc3ncc(-c4cccc(N5CCNCC5)n4)n3n2)c1.O=C1CCC(N2Cc3cc(N4CC(CN5CCN(c6cccc(-c7cnc8ccc(N9CCC[C@@H]9c9cccc(F)c9)nn78)n6)CC5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C42H43FN10O3.C25H26FN7.C24H25N3O6S/c43-30-5-1-4-28(20-30)34-7-3-15-51(34)39-13-12-37-44-22-36(53(37)47-39)33-6-2-8-38(45-33)49-18-16-48(17-19-49)23-27-24-50(25-27)31-9-10-32-29(21-31)26-52(42(32)56)35-11-14-40(54)46-41(35)55;26-19-5-1-4-18(16-19)21-7-3-13-32(21)25-10-9-23-28-17-22(33(23)30-25)20-6-2-8-24(29-20)31-14-11-27-12-15-31;1-15-2-5-19(6-3-15)34(31,32)33-14-16-11-26(12-16)18-4-7-20-17(10-18)13-27(24(20)30)21-8-9-22(28)25-23(21)29/h1-2,4-6,8-10,12-13,20-22,27,34-35H,3,7,11,14-19,23-26H2,(H,46,54,55);1-2,4-6,8-10,16-17,21,27H,3,7,11-15H2;2-7,10,16,21H,8-9,11-14H2,1H3,(H,25,28,29)/t34-,35?;21-;/m11./s1
• InChIKey: SGNDFCBIEDCJBF-UVUASXLVSA-N
• XLogP: 9.57
• TPSA: 297.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1681.95
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate;3-[6-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine?

The IUPAC name of [1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate;3-[6-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine (CID 160828741) is [1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate;3-[6-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine.

What is the SMILES notation for [1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate;3-[6-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine?

The canonical SMILES for [1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate;3-[6-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine is Cc1ccc(S(=O)(=O)OCC2CN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)cc1.Fc1cccc([C@H]2CCCN2c2ccc3ncc(-c4cccc(N5CCNCC5)n4)n3n2)c1.O=C1CCC(N2Cc3cc(N4CC(CN5CCN(c6cccc(-c7cnc8ccc(N9CCC[C@@H]9c9cccc(F)c9)nn78)n6)CC5)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of [1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate;3-[6-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine?

The InChIKey is SGNDFCBIEDCJBF-UVUASXLVSA-N. The full InChI is InChI=1S/C42H43FN10O3.C25H26FN7.C24H25N3O6S/c43-30-5-1-4-28(20-30)34-7-3-15-51(34)39-13-12-37-44-22-36(53(37)47-39)33-6-2-8-38(45-33)49-18-16-48(17-19-49)23-27-24-50(25-27)31-9-10-32-29(21-31)26-52(42(32)56)35-11-14-40(54)46-41(35)55;26-19-5-1-4-18(16-19)21-7-3-13-32(21)25-10-9-23-28-17-22(33(23)30-25)20-6-2-8-24(29-20)31-14-11-27-12-15-31;1-15-2-5-19(6-3-15)34(31,32)33-14-16-11-26(12-16)18-4-7-20-17(10-18)13-27(24(20)30)21-8-9-22(28)25-23(21)29/h1-2,4-6,8-10,12-13,20-22,27,34-35H,3,7,11,14-19,23-26H2,(H,46,54,55);1-2,4-6,8-10,16-17,21,27H,3,7,11-15H2;2-7,10,16,21H,8-9,11-14H2,1H3,(H,25,28,29)/t34-,35?;21-;/m11./s1.

What are the key properties of [1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate;3-[6-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine?

[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate;3-[6-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine has a molecular weight of 1681.95 g/mol, XLogP of 9.57, 18 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate;3-[6-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(6-piperazin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazine is sourced from PubChem (CID 160828741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).