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

C58H60ClF3N10O7 — CID 170943740

About N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]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-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide (PubChem CID 170943740) has the molecular formula C58H60ClF3N10O7 and a molecular weight of 1101.63 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]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-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide
• PubChem CID: 170943740
• Molecular Formula: C58H60ClF3N10O7
• Molecular Weight: 1101.63 g/mol
• Exact Mass: 1100.43
• IUPAC Name: N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide
• SMILES: Cc1c(C#Cc2cnc3ccc(N4CCC(OC5CCN(C(=O)C6CCN(CC7CCN(c8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)CC4)nn23)cccc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
• InChI: InChI=1S/C58H60ClF3N10O7/c1-35-37(4-2-5-45(35)53(74)64-41-31-39(58(60,61)62)30-40(59)32-41)8-9-42-33-63-49-11-12-50(66-72(42)49)69-26-18-43(19-27-69)79-44-20-28-70(29-21-44)55(76)38-16-22-67(23-17-38)34-36-14-24-68(25-15-36)47-7-3-6-46-52(47)57(78)71(56(46)77)48-10-13-51(73)65-54(48)75/h2-7,11-12,30-33,36,38,43-44,48H,10,13-29,34H2,1H3,(H,64,74)(H,65,73,75)
• InChIKey: KDLIBSWEXQLFDU-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 182.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.63
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]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-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide (CID 170943740) is N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]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-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]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-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide is Cc1c(C#Cc2cnc3ccc(N4CCC(OC5CCN(C(=O)C6CCN(CC7CCN(c8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)CC6)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-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide?

The InChIKey is KDLIBSWEXQLFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60ClF3N10O7/c1-35-37(4-2-5-45(35)53(74)64-41-31-39(58(60,61)62)30-40(59)32-41)8-9-42-33-63-49-11-12-50(66-72(42)49)69-26-18-43(19-27-69)79-44-20-28-70(29-21-44)55(76)38-16-22-67(23-17-38)34-36-14-24-68(25-15-36)47-7-3-6-46-52(47)57(78)71(56(46)77)48-10-13-51(73)65-54(48)75/h2-7,11-12,30-33,36,38,43-44,48H,10,13-29,34H2,1H3,(H,64,74)(H,65,73,75).

What are the key properties of N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]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-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide has a molecular weight of 1101.63 g/mol, XLogP of 7.37, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide is sourced from PubChem (CID 170943740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).