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

C32H26FN7O5 — CID 167460003

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

N-(4-cyano-3-fluorophenyl)-2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-2-methylpropanamide (PubChem CID 167460003) has the molecular formula C32H26FN7O5 and a molecular weight of 607.60 g/mol. Its IUPAC name is N-(4-cyano-3-fluorophenyl)-2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-(4-cyano-3-fluorophenyl)-2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-2-methylpropanamide
• PubChem CID: 167460003
• Molecular Formula: C32H26FN7O5
• Molecular Weight: 607.60 g/mol
• Exact Mass: 607.20
• IUPAC Name: N-(4-cyano-3-fluorophenyl)-2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-2-methylpropanamide
• SMILES: CC(C)(C(=O)Nc1ccc(C#N)c(F)c1)n1cc(C#CC2CN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)cn1
• InChI: InChI=1S/C32H26FN7O5/c1-32(2,31(45)36-21-6-5-20(13-34)25(33)11-21)39-17-18(14-35-39)3-4-19-15-38(16-19)22-7-8-23-24(12-22)30(44)40(29(23)43)26-9-10-27(41)37-28(26)42/h5-8,11-12,14,17,19,26H,9-10,15-16H2,1-2H3,(H,36,45)(H,37,41,42)
• InChIKey: BGLFYJKPFGXMBH-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 157.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.60
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of N-(4-cyano-3-fluorophenyl)-2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-2-methylpropanamide (CID 167460003) is N-(4-cyano-3-fluorophenyl)-2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-2-methylpropanamide.

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

The canonical SMILES for N-(4-cyano-3-fluorophenyl)-2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-2-methylpropanamide is CC(C)(C(=O)Nc1ccc(C#N)c(F)c1)n1cc(C#CC2CN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)cn1.

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

The InChIKey is BGLFYJKPFGXMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN7O5/c1-32(2,31(45)36-21-6-5-20(13-34)25(33)11-21)39-17-18(14-35-39)3-4-19-15-38(16-19)22-7-8-23-24(12-22)30(44)40(29(23)43)26-9-10-27(41)37-28(26)42/h5-8,11-12,14,17,19,26H,9-10,15-16H2,1-2H3,(H,36,45)(H,37,41,42).

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

N-(4-cyano-3-fluorophenyl)-2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-2-methylpropanamide has a molecular weight of 607.60 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyano-3-fluorophenyl)-2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-2-methylpropanamide is sourced from PubChem (CID 167460003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).