N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-[4-[6-[6-[ethyl-[(1R)-1-(3-fluorophenyl)propyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide

C43H46FN11O5 — CID 169020739

About N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-[4-[6-[6-[ethyl-[(1R)-1-(3-fluorophenyl)propyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide

N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-[4-[6-[6-[ethyl-[(1R)-1-(3-fluorophenyl)propyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide (PubChem CID 169020739) has the molecular formula C43H46FN11O5 and a molecular weight of 815.91 g/mol. Its IUPAC name is N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-[4-[6-[6-[ethyl-[(1R)-1-(3-fluorophenyl)propyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-[4-[6-[6-[ethyl-[(1R)-1-(3-fluorophenyl)propyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide
• PubChem CID: 169020739
• Molecular Formula: C43H46FN11O5
• Molecular Weight: 815.91 g/mol
• Exact Mass: 815.37
• IUPAC Name: N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-[4-[6-[6-[ethyl-[(1R)-1-(3-fluorophenyl)propyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide
• SMILES: CC[C@H](c1cccc(F)c1)N(CC)c1ccc2ncc(-c3cccc(N4CCN(CC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)n3)n2n1
• InChI: InChI=1S/C43H46FN11O5/c1-3-32(27-8-5-9-28(44)24-27)53(4-2)37-16-15-35-47-25-34(55(35)50-37)30-11-7-13-36(48-30)52-22-20-51(21-23-52)26-39(57)46-19-18-45-31-12-6-10-29-40(31)43(60)54(42(29)59)33-14-17-38(56)49-41(33)58/h5-13,15-16,24-25,32-33,45H,3-4,14,17-23,26H2,1-2H3,(H,46,57)(H,49,56,58)/t32-,33?/m1/s1
• InChIKey: IUFSQCGLLRLSRY-KWRHIPAJSA-N
• XLogP: 3.66
• TPSA: 177.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.91
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
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 N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-[4-[6-[6-[ethyl-[(1R)-1-(3-fluorophenyl)propyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide?

The IUPAC name of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-[4-[6-[6-[ethyl-[(1R)-1-(3-fluorophenyl)propyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide (CID 169020739) is N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-[4-[6-[6-[ethyl-[(1R)-1-(3-fluorophenyl)propyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-[4-[6-[6-[ethyl-[(1R)-1-(3-fluorophenyl)propyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-[4-[6-[6-[ethyl-[(1R)-1-(3-fluorophenyl)propyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide is CC[C@H](c1cccc(F)c1)N(CC)c1ccc2ncc(-c3cccc(N4CCN(CC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)n3)n2n1.

What is the InChIKey of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-[4-[6-[6-[ethyl-[(1R)-1-(3-fluorophenyl)propyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide?

The InChIKey is IUFSQCGLLRLSRY-KWRHIPAJSA-N. The full InChI is InChI=1S/C43H46FN11O5/c1-3-32(27-8-5-9-28(44)24-27)53(4-2)37-16-15-35-47-25-34(55(35)50-37)30-11-7-13-36(48-30)52-22-20-51(21-23-52)26-39(57)46-19-18-45-31-12-6-10-29-40(31)43(60)54(42(29)59)33-14-17-38(56)49-41(33)58/h5-13,15-16,24-25,32-33,45H,3-4,14,17-23,26H2,1-2H3,(H,46,57)(H,49,56,58)/t32-,33?/m1/s1.

What are the key properties of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-[4-[6-[6-[ethyl-[(1R)-1-(3-fluorophenyl)propyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide?

N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-[4-[6-[6-[ethyl-[(1R)-1-(3-fluorophenyl)propyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide has a molecular weight of 815.91 g/mol, XLogP of 3.66, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-[4-[6-[6-[ethyl-[(1R)-1-(3-fluorophenyl)propyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 169020739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).