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]azetidin-3-yl]amino]isoindole-1,3-dione

C37H32FN9O4 — CID 166784332

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]azetidin-3-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]azetidin-3-yl]amino]isoindole-1,3-dione (PubChem CID 166784332) has the molecular formula C37H32FN9O4 and a molecular weight of 685.72 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]azetidin-3-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]azetidin-3-yl]amino]isoindole-1,3-dione
• PubChem CID: 166784332
• Molecular Formula: C37H32FN9O4
• Molecular Weight: 685.72 g/mol
• Exact Mass: 685.26
• 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]azetidin-3-yl]amino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NC4CN(c5cccc(-c6cnc7ccc(N8CCCC8c8cccc(F)c8)nn67)n5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C37H32FN9O4/c38-22-5-1-4-21(16-22)28-7-3-15-45(28)33-13-12-31-39-18-30(47(31)43-33)27-6-2-8-32(41-27)44-19-24(20-44)40-23-9-10-25-26(17-23)37(51)46(36(25)50)29-11-14-34(48)42-35(29)49/h1-2,4-6,8-10,12-13,16-18,24,28-29,40H,3,7,11,14-15,19-20H2,(H,42,48,49)
• InChIKey: YCRSAKYVHUMIAP-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 145.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.72
LogP ≤ 5	3.97
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]azetidin-3-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]azetidin-3-yl]amino]isoindole-1,3-dione (CID 166784332) 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]azetidin-3-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]azetidin-3-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]azetidin-3-yl]amino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NC4CN(c5cccc(-c6cnc7ccc(N8CCCC8c8cccc(F)c8)nn67)n5)C4)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]azetidin-3-yl]amino]isoindole-1,3-dione?

The InChIKey is YCRSAKYVHUMIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32FN9O4/c38-22-5-1-4-21(16-22)28-7-3-15-45(28)33-13-12-31-39-18-30(47(31)43-33)27-6-2-8-32(41-27)44-19-24(20-44)40-23-9-10-25-26(17-23)37(51)46(36(25)50)29-11-14-34(48)42-35(29)49/h1-2,4-6,8-10,12-13,16-18,24,28-29,40H,3,7,11,14-15,19-20H2,(H,42,48,49).

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]azetidin-3-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]azetidin-3-yl]amino]isoindole-1,3-dione has a molecular weight of 685.72 g/mol, XLogP of 3.97, 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]azetidin-3-yl]amino]isoindole-1,3-dione is sourced from PubChem (CID 166784332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).