3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-1-(2-fluoro-4-iodophenyl)-5,7-dimethylimidazo[4,5-c]pyridine-2,6-dione

C25H33FIN3O5SSi — CID 58259974

About 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-1-(2-fluoro-4-iodophenyl)-5,7-dimethylimidazo[4,5-c]pyridine-2,6-dione

3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-1-(2-fluoro-4-iodophenyl)-5,7-dimethylimidazo[4,5-c]pyridine-2,6-dione (PubChem CID 58259974) has the molecular formula C25H33FIN3O5SSi and a molecular weight of 661.61 g/mol. Its IUPAC name is 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-1-(2-fluoro-4-iodophenyl)-5,7-dimethylimidazo[4,5-c]pyridine-2,6-dione.

Molecular Properties

• Compound Name: 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-1-(2-fluoro-4-iodophenyl)-5,7-dimethylimidazo[4,5-c]pyridine-2,6-dione
• PubChem CID: 58259974
• Molecular Formula: C25H33FIN3O5SSi
• Molecular Weight: 661.61 g/mol
• Exact Mass: 661.09
• IUPAC Name: 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-1-(2-fluoro-4-iodophenyl)-5,7-dimethylimidazo[4,5-c]pyridine-2,6-dione
• SMILES: Cc1c(=O)n(C)cc2c1n(-c1ccc(I)cc1F)c(=O)n2S(=O)(=O)C1(CCO[Si](C)(C)C(C)(C)C)CC1
• InChI: InChI=1S/C25H33FIN3O5SSi/c1-16-21-20(15-28(5)22(16)31)30(23(32)29(21)19-9-8-17(27)14-18(19)26)36(33,34)25(10-11-25)12-13-35-37(6,7)24(2,3)4/h8-9,14-15H,10-13H2,1-7H3
• InChIKey: SLMZUSWKOLNLLK-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 92.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.61
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-1-(2-fluoro-4-iodophenyl)-5,7-dimethylimidazo[4,5-c]pyridine-2,6-dione?

The IUPAC name of 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-1-(2-fluoro-4-iodophenyl)-5,7-dimethylimidazo[4,5-c]pyridine-2,6-dione (CID 58259974) is 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-1-(2-fluoro-4-iodophenyl)-5,7-dimethylimidazo[4,5-c]pyridine-2,6-dione.

What is the SMILES notation for 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-1-(2-fluoro-4-iodophenyl)-5,7-dimethylimidazo[4,5-c]pyridine-2,6-dione?

The canonical SMILES for 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-1-(2-fluoro-4-iodophenyl)-5,7-dimethylimidazo[4,5-c]pyridine-2,6-dione is Cc1c(=O)n(C)cc2c1n(-c1ccc(I)cc1F)c(=O)n2S(=O)(=O)C1(CCO[Si](C)(C)C(C)(C)C)CC1.

What is the InChIKey of 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-1-(2-fluoro-4-iodophenyl)-5,7-dimethylimidazo[4,5-c]pyridine-2,6-dione?

The InChIKey is SLMZUSWKOLNLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FIN3O5SSi/c1-16-21-20(15-28(5)22(16)31)30(23(32)29(21)19-9-8-17(27)14-18(19)26)36(33,34)25(10-11-25)12-13-35-37(6,7)24(2,3)4/h8-9,14-15H,10-13H2,1-7H3.

What are the key properties of 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-1-(2-fluoro-4-iodophenyl)-5,7-dimethylimidazo[4,5-c]pyridine-2,6-dione?

3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-1-(2-fluoro-4-iodophenyl)-5,7-dimethylimidazo[4,5-c]pyridine-2,6-dione has a molecular weight of 661.61 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-1-(2-fluoro-4-iodophenyl)-5,7-dimethylimidazo[4,5-c]pyridine-2,6-dione is sourced from PubChem (CID 58259974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).