2-[4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide

C36H31F3N8O5 — CID 170514129

About 2-[4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide

2-[4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide (PubChem CID 170514129) has the molecular formula C36H31F3N8O5 and a molecular weight of 712.69 g/mol. Its IUPAC name is 2-[4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
• PubChem CID: 170514129
• Molecular Formula: C36H31F3N8O5
• Molecular Weight: 712.69 g/mol
• Exact Mass: 712.24
• IUPAC Name: 2-[4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
• SMILES: [C-]#[N+]c1ccc(NC(=O)C(C)(C)n2cc(C#CC3CN(C4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)C3)cn2)cc1C(F)(F)F
• InChI: InChI=1S/C36H31F3N8O5/c1-35(2,34(52)42-22-6-9-28(40-3)27(12-22)36(37,38)39)46-17-20(14-41-46)4-5-21-15-44(16-21)24-18-45(19-24)23-7-8-25-26(13-23)33(51)47(32(25)50)29-10-11-30(48)43-31(29)49/h6-9,12-14,17,21,24,29H,10-11,15-16,18-19H2,1-2H3,(H,42,52)(H,43,48,49)
• InChIKey: NEEKRBZPWWNSRL-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 141.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.69
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
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-[4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?

The IUPAC name of 2-[4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide (CID 170514129) is 2-[4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide.

What is the SMILES notation for 2-[4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?

The canonical SMILES for 2-[4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide is [C-]#[N+]c1ccc(NC(=O)C(C)(C)n2cc(C#CC3CN(C4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)C3)cn2)cc1C(F)(F)F.

What is the InChIKey of 2-[4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?

The InChIKey is NEEKRBZPWWNSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N8O5/c1-35(2,34(52)42-22-6-9-28(40-3)27(12-22)36(37,38)39)46-17-20(14-41-46)4-5-21-15-44(16-21)24-18-45(19-24)23-7-8-25-26(13-23)33(51)47(32(25)50)29-10-11-30(48)43-31(29)49/h6-9,12-14,17,21,24,29H,10-11,15-16,18-19H2,1-2H3,(H,42,52)(H,43,48,49).

What are the key properties of 2-[4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?

2-[4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide has a molecular weight of 712.69 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 170514129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).