N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide

C53H55ClF3N9O6 — CID 170943737

About N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide

N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide (PubChem CID 170943737) has the molecular formula C53H55ClF3N9O6 and a molecular weight of 1006.53 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide
• PubChem CID: 170943737
• Molecular Formula: C53H55ClF3N9O6
• Molecular Weight: 1006.53 g/mol
• Exact Mass: 1005.39
• IUPAC Name: N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide
• SMILES: Cc1c(C#Cc2cnc3ccc(N4CCC(OC5CCN(CCCCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nn23)cccc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
• InChI: InChI=1S/C53H55ClF3N9O6/c1-33-34(9-7-10-41(33)49(68)60-37-30-35(53(55,56)57)29-36(54)31-37)13-14-38-32-59-45-16-17-46(62-66(38)45)64-27-21-40(22-28-64)72-39-19-25-63(26-20-39)24-6-4-2-3-5-23-58-43-12-8-11-42-48(43)52(71)65(51(42)70)44-15-18-47(67)61-50(44)69/h7-12,16-17,29-32,39-40,44,58H,2-6,15,18-28H2,1H3,(H,60,68)(H,61,67,69)
• InChIKey: SUXZDNBJNHWHEL-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 170.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.53
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide?

The IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide (CID 170943737) is N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide.

What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide?

The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide is Cc1c(C#Cc2cnc3ccc(N4CCC(OC5CCN(CCCCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nn23)cccc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1.

What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide?

The InChIKey is SUXZDNBJNHWHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H55ClF3N9O6/c1-33-34(9-7-10-41(33)49(68)60-37-30-35(53(55,56)57)29-36(54)31-37)13-14-38-32-59-45-16-17-46(62-66(38)45)64-27-21-40(22-28-64)72-39-19-25-63(26-20-39)24-6-4-2-3-5-23-58-43-12-8-11-42-48(43)52(71)65(51(42)70)44-15-18-47(67)61-50(44)69/h7-12,16-17,29-32,39-40,44,58H,2-6,15,18-28H2,1H3,(H,60,68)(H,61,67,69).

What are the key properties of N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide?

N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide has a molecular weight of 1006.53 g/mol, XLogP of 8.28, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide is sourced from PubChem (CID 170943737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).