2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[2-[3-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione

C46H44F3N7O6 — CID 169022755

About 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[2-[3-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[2-[3-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione (PubChem CID 169022755) has the molecular formula C46H44F3N7O6 and a molecular weight of 847.89 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[2-[3-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[2-[3-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione
• PubChem CID: 169022755
• Molecular Formula: C46H44F3N7O6
• Molecular Weight: 847.89 g/mol
• Exact Mass: 847.33
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[2-[3-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ncc(OC2C(C)(C)C(N3Cc4cc(C#CC5CCN(C6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)ccc4C3=O)C2(C)C)cc1C(F)(F)F
• InChI: InChI=1S/C46H44F3N7O6/c1-44(2)42(45(3,4)43(44)62-30-20-34(46(47,48)49)37(50-5)51-21-30)55-22-27-18-26(8-10-31(27)39(55)59)7-6-25-14-16-53(17-15-25)29-23-54(24-29)28-9-11-32-33(19-28)41(61)56(40(32)60)35-12-13-36(57)52-38(35)58/h8-11,18-21,25,29,35,42-43H,12-17,22-24H2,1-4H3,(H,52,57,58)
• InChIKey: ZLYKUJKVARCNMK-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 136.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.89
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[2-[3-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[2-[3-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione (CID 169022755) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[2-[3-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[2-[3-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[2-[3-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione is [C-]#[N+]c1ncc(OC2C(C)(C)C(N3Cc4cc(C#CC5CCN(C6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)ccc4C3=O)C2(C)C)cc1C(F)(F)F.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[2-[3-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione?

The InChIKey is ZLYKUJKVARCNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44F3N7O6/c1-44(2)42(45(3,4)43(44)62-30-20-34(46(47,48)49)37(50-5)51-21-30)55-22-27-18-26(8-10-31(27)39(55)59)7-6-25-14-16-53(17-15-25)29-23-54(24-29)28-9-11-32-33(19-28)41(61)56(40(32)60)35-12-13-36(57)52-38(35)58/h8-11,18-21,25,29,35,42-43H,12-17,22-24H2,1-4H3,(H,52,57,58).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[2-[3-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[2-[3-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione has a molecular weight of 847.89 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[2-[3-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 169022755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).