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

C46H42ClF3N8O6 — CID 170943721

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

N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentoxy]piperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide (PubChem CID 170943721) has the molecular formula C46H42ClF3N8O6 and a molecular weight of 895.34 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentoxy]piperidin-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentoxy]piperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide
• PubChem CID: 170943721
• Molecular Formula: C46H42ClF3N8O6
• Molecular Weight: 895.34 g/mol
• Exact Mass: 894.29
• IUPAC Name: N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentoxy]piperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide
• SMILES: Cc1c(C#Cc2cnc3ccc(N4CCC(OCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nn23)cccc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
• InChI: InChI=1S/C46H42ClF3N8O6/c1-27-28(7-5-8-34(27)42(60)53-31-24-29(46(48,49)50)23-30(47)25-31)11-12-32-26-52-38-14-15-39(55-58(32)38)56-20-17-33(18-21-56)64-22-4-2-3-19-51-36-10-6-9-35-41(36)45(63)57(44(35)62)37-13-16-40(59)54-43(37)61/h5-10,14-15,23-26,33,37,51H,2-4,13,16-22H2,1H3,(H,53,60)(H,54,59,61)
• InChIKey: QDBCUHFXPIVQSV-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 167.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.34
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentoxy]piperidin-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentoxy]piperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide (CID 170943721) is N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentoxy]piperidin-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentoxy]piperidin-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentoxy]piperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide is Cc1c(C#Cc2cnc3ccc(N4CCC(OCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentoxy]piperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide?

The InChIKey is QDBCUHFXPIVQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42ClF3N8O6/c1-27-28(7-5-8-34(27)42(60)53-31-24-29(46(48,49)50)23-30(47)25-31)11-12-32-26-52-38-14-15-39(55-58(32)38)56-20-17-33(18-21-56)64-22-4-2-3-19-51-36-10-6-9-35-41(36)45(63)57(44(35)62)37-13-16-40(59)54-43(37)61/h5-10,14-15,23-26,33,37,51H,2-4,13,16-22H2,1H3,(H,53,60)(H,54,59,61).

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

N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentoxy]piperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide has a molecular weight of 895.34 g/mol, XLogP of 7.03, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentoxy]piperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-methylbenzamide is sourced from PubChem (CID 170943721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).