2-[3-cyano-4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-cyclopropyl-4-isocyanophenyl)-2-methylpropanamide

C36H30N8O5 — CID 176760567

About 2-[3-cyano-4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-cyclopropyl-4-isocyanophenyl)-2-methylpropanamide

2-[3-cyano-4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-cyclopropyl-4-isocyanophenyl)-2-methylpropanamide (PubChem CID 176760567) has the molecular formula C36H30N8O5 and a molecular weight of 654.69 g/mol. Its IUPAC name is 2-[3-cyano-4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-cyclopropyl-4-isocyanophenyl)-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-cyclopropyl-4-isocyanophenyl)-2-methylpropanamide
• PubChem CID: 176760567
• Molecular Formula: C36H30N8O5
• Molecular Weight: 654.69 g/mol
• Exact Mass: 654.23
• IUPAC Name: 2-[3-cyano-4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-cyclopropyl-4-isocyanophenyl)-2-methylpropanamide
• SMILES: [C-]#[N+]c1ccc(NC(=O)C(C)(C)n2cc(C#CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)c(C#N)n2)c(C2CC2)c1
• InChI: InChI=1S/C36H30N8O5/c1-36(2,35(49)39-28-11-8-23(38-3)14-26(28)21-6-7-21)43-19-22(29(16-37)41-43)5-4-20-17-42(18-20)24-9-10-25-27(15-24)34(48)44(33(25)47)30-12-13-31(45)40-32(30)46/h8-11,14-15,19-21,30H,6-7,12-13,17-18H2,1-2H3,(H,39,49)(H,40,45,46)
• InChIKey: WJCNOJPWOCNSBI-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 161.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.69
LogP ≤ 5	3.45
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-[3-cyano-4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-cyclopropyl-4-isocyanophenyl)-2-methylpropanamide?

The IUPAC name of 2-[3-cyano-4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-cyclopropyl-4-isocyanophenyl)-2-methylpropanamide (CID 176760567) is 2-[3-cyano-4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-cyclopropyl-4-isocyanophenyl)-2-methylpropanamide.

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

The canonical SMILES for 2-[3-cyano-4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-cyclopropyl-4-isocyanophenyl)-2-methylpropanamide is [C-]#[N+]c1ccc(NC(=O)C(C)(C)n2cc(C#CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)c(C#N)n2)c(C2CC2)c1.

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

The InChIKey is WJCNOJPWOCNSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N8O5/c1-36(2,35(49)39-28-11-8-23(38-3)14-26(28)21-6-7-21)43-19-22(29(16-37)41-43)5-4-20-17-42(18-20)24-9-10-25-27(15-24)34(48)44(33(25)47)30-12-13-31(45)40-32(30)46/h8-11,14-15,19-21,30H,6-7,12-13,17-18H2,1-2H3,(H,39,49)(H,40,45,46).

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

2-[3-cyano-4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-cyclopropyl-4-isocyanophenyl)-2-methylpropanamide has a molecular weight of 654.69 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-cyclopropyl-4-isocyanophenyl)-2-methylpropanamide is sourced from PubChem (CID 176760567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).