2-[[3-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-triazol-4-yl]methoxy]ethyl-trimethylsilane

C31H42F2IN7OSi — CID 170573234

About 2-[[3-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-triazol-4-yl]methoxy]ethyl-trimethylsilane

2-[[3-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-triazol-4-yl]methoxy]ethyl-trimethylsilane (PubChem CID 170573234) has the molecular formula C31H42F2IN7OSi and a molecular weight of 721.71 g/mol. Its IUPAC name is 2-[[3-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-triazol-4-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[3-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-triazol-4-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 170573234
• Molecular Formula: C31H42F2IN7OSi
• Molecular Weight: 721.71 g/mol
• Exact Mass: 721.22
• IUPAC Name: 2-[[3-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-triazol-4-yl]methoxy]ethyl-trimethylsilane
• SMILES: Cc1cc(-c2nnc(-c3ccc(I)cc3N3CCC4(CC3)CC4)n2COCC[Si](C)(C)C)nc(N2CCC(F)(F)CC2)n1
• InChI: InChI=1S/C31H42F2IN7OSi/c1-22-19-25(36-29(35-22)40-15-11-31(32,33)12-16-40)28-38-37-27(41(28)21-42-17-18-43(2,3)4)24-6-5-23(34)20-26(24)39-13-9-30(7-8-30)10-14-39/h5-6,19-20H,7-18,21H2,1-4H3
• InChIKey: OESBMHIIIAUQJX-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 72.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.71
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-triazol-4-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[3-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-triazol-4-yl]methoxy]ethyl-trimethylsilane (CID 170573234) is 2-[[3-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-triazol-4-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[3-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-triazol-4-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[3-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-triazol-4-yl]methoxy]ethyl-trimethylsilane is Cc1cc(-c2nnc(-c3ccc(I)cc3N3CCC4(CC3)CC4)n2COCC[Si](C)(C)C)nc(N2CCC(F)(F)CC2)n1.

What is the InChIKey of 2-[[3-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-triazol-4-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is OESBMHIIIAUQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2IN7OSi/c1-22-19-25(36-29(35-22)40-15-11-31(32,33)12-16-40)28-38-37-27(41(28)21-42-17-18-43(2,3)4)24-6-5-23(34)20-26(24)39-13-9-30(7-8-30)10-14-39/h5-6,19-20H,7-18,21H2,1-4H3.

What are the key properties of 2-[[3-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-triazol-4-yl]methoxy]ethyl-trimethylsilane?

2-[[3-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-triazol-4-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 721.71 g/mol, XLogP of 7.24, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-triazol-4-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 170573234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).