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

C41H39BrFN9O4 — CID 168872490

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

5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]isoindole-1,3-dione (PubChem CID 168872490) has the molecular formula C41H39BrFN9O4 and a molecular weight of 820.72 g/mol. Its IUPAC name is 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]isoindole-1,3-dione
• PubChem CID: 168872490
• Molecular Formula: C41H39BrFN9O4
• Molecular Weight: 820.72 g/mol
• Exact Mass: 819.23
• IUPAC Name: 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]isoindole-1,3-dione
• SMILES: CN(Cc1cc2c(cc1Br)C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
• InChI: InChI=1S/C41H39BrFN9O4/c1-48(23-25-20-28-29(21-30(25)42)41(56)51(40(28)55)33-10-13-38(53)46-39(33)54)27-14-17-49(18-15-27)36-9-3-7-31(45-36)34-22-44-35-11-12-37(47-52(34)35)50-16-4-8-32(50)24-5-2-6-26(43)19-24/h2-3,5-7,9,11-12,19-22,27,32-33H,4,8,10,13-18,23H2,1H3,(H,46,53,54)/t32-,33?/m1/s1
• InChIKey: PTXZXOABSXMKLH-KWRHIPAJSA-N
• XLogP: 5.54
• TPSA: 136.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.72
LogP ≤ 5	5.54
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 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]isoindole-1,3-dione?

The IUPAC name of 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]isoindole-1,3-dione (CID 168872490) is 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]isoindole-1,3-dione.

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

The canonical SMILES for 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]isoindole-1,3-dione is CN(Cc1cc2c(cc1Br)C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1.

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

The InChIKey is PTXZXOABSXMKLH-KWRHIPAJSA-N. The full InChI is InChI=1S/C41H39BrFN9O4/c1-48(23-25-20-28-29(21-30(25)42)41(56)51(40(28)55)33-10-13-38(53)46-39(33)54)27-14-17-49(18-15-27)36-9-3-7-31(45-36)34-22-44-35-11-12-37(47-52(34)35)50-16-4-8-32(50)24-5-2-6-26(43)19-24/h2-3,5-7,9,11-12,19-22,27,32-33H,4,8,10,13-18,23H2,1H3,(H,46,53,54)/t32-,33?/m1/s1.

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

5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]isoindole-1,3-dione has a molecular weight of 820.72 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 168872490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).