2-(2,6-dioxopiperidin-3-yl)-5-[[9-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxononyl]amino]isoindole-1,3-dione

C47H51FN10O5 — CID 157206633

About 2-(2,6-dioxopiperidin-3-yl)-5-[[9-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxononyl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[[9-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxononyl]amino]isoindole-1,3-dione (PubChem CID 157206633) has the molecular formula C47H51FN10O5 and a molecular weight of 854.99 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[[9-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxononyl]amino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[9-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxononyl]amino]isoindole-1,3-dione
• PubChem CID: 157206633
• Molecular Formula: C47H51FN10O5
• Molecular Weight: 854.99 g/mol
• Exact Mass: 854.40
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[9-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxononyl]amino]isoindole-1,3-dione
• SMILES: O=C(CCCCCCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)CN1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
• InChI: InChI=1S/C47H51FN10O5/c48-32-10-6-9-31(27-32)38-13-8-22-56(38)43-19-18-41-50-29-40(58(41)53-43)37-12-7-14-42(51-37)55-25-23-54(24-26-55)30-34(59)11-4-2-1-3-5-21-49-33-15-16-35-36(28-33)47(63)57(46(35)62)39-17-20-44(60)52-45(39)61/h6-7,9-10,12,14-16,18-19,27-29,38-39,49H,1-5,8,11,13,17,20-26,30H2,(H,52,60,61)/t38-,39?/m1/s1
• InChIKey: ARKVUBGDJQFOPJ-SWGHGFEUSA-N
• XLogP: 5.82
• TPSA: 165.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.99
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[[9-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxononyl]amino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[9-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxononyl]amino]isoindole-1,3-dione (CID 157206633) is 2-(2,6-dioxopiperidin-3-yl)-5-[[9-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxononyl]amino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[[9-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxononyl]amino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[[9-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxononyl]amino]isoindole-1,3-dione is O=C(CCCCCCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)CN1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[[9-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxononyl]amino]isoindole-1,3-dione?

The InChIKey is ARKVUBGDJQFOPJ-SWGHGFEUSA-N. The full InChI is InChI=1S/C47H51FN10O5/c48-32-10-6-9-31(27-32)38-13-8-22-56(38)43-19-18-41-50-29-40(58(41)53-43)37-12-7-14-42(51-37)55-25-23-54(24-26-55)30-34(59)11-4-2-1-3-5-21-49-33-15-16-35-36(28-33)47(63)57(46(35)62)39-17-20-44(60)52-45(39)61/h6-7,9-10,12,14-16,18-19,27-29,38-39,49H,1-5,8,11,13,17,20-26,30H2,(H,52,60,61)/t38-,39?/m1/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[[9-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxononyl]amino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[[9-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxononyl]amino]isoindole-1,3-dione has a molecular weight of 854.99 g/mol, XLogP of 5.82, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[[9-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxononyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 157206633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).