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

C35H29F3N8O5 — CID 167460041

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

2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-2-methylpropanamide (PubChem CID 167460041) has the molecular formula C35H29F3N8O5 and a molecular weight of 698.66 g/mol. Its IUPAC name is 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-2-methylpropanamide
• PubChem CID: 167460041
• Molecular Formula: C35H29F3N8O5
• Molecular Weight: 698.66 g/mol
• Exact Mass: 698.22
• IUPAC Name: 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-2-methylpropanamide
• SMILES: CC(C)(C(=O)Nc1ccc(C(F)(F)F)cc1-n1ccnc1)n1cc(C#CC2CN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)cn1
• InChI: InChI=1S/C35H29F3N8O5/c1-34(2,33(51)41-26-8-5-22(35(36,37)38)13-28(26)43-12-11-39-19-43)45-18-20(15-40-45)3-4-21-16-44(17-21)23-6-7-24-25(14-23)32(50)46(31(24)49)27-9-10-29(47)42-30(27)48/h5-8,11-15,18-19,21,27H,9-10,16-17H2,1-2H3,(H,41,51)(H,42,47,48)
• InChIKey: OSCLDHXDLYJHHU-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 151.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.66
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-2-methylpropanamide (CID 167460041) is 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-2-methylpropanamide.

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

The canonical SMILES for 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-2-methylpropanamide is CC(C)(C(=O)Nc1ccc(C(F)(F)F)cc1-n1ccnc1)n1cc(C#CC2CN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)cn1.

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

The InChIKey is OSCLDHXDLYJHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N8O5/c1-34(2,33(51)41-26-8-5-22(35(36,37)38)13-28(26)43-12-11-39-19-43)45-18-20(15-40-45)3-4-21-16-44(17-21)23-6-7-24-25(14-23)32(50)46(31(24)49)27-9-10-29(47)42-30(27)48/h5-8,11-15,18-19,21,27H,9-10,16-17H2,1-2H3,(H,41,51)(H,42,47,48).

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

2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-2-methylpropanamide has a molecular weight of 698.66 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 167460041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).