methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate

C26H37FN4O4Si — CID 163295786

About methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate

methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate (PubChem CID 163295786) has the molecular formula C26H37FN4O4Si and a molecular weight of 516.69 g/mol. Its IUPAC name is methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate
• PubChem CID: 163295786
• Molecular Formula: C26H37FN4O4Si
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.26
• IUPAC Name: methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate
• SMILES: CCc1cc(-c2cc(C(=O)N3CCC(C(=O)OC)CC34CC4)nn2COCC[Si](C)(C)C)c(F)cn1
• InChI: InChI=1S/C26H37FN4O4Si/c1-6-19-13-20(21(27)16-28-19)23-14-22(29-31(23)17-35-11-12-36(3,4)5)24(32)30-10-7-18(25(33)34-2)15-26(30)8-9-26/h13-14,16,18H,6-12,15,17H2,1-5H3
• InChIKey: GLTMYPSZDUPZRT-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 86.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?

The IUPAC name of methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate (CID 163295786) is methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate.

What is the SMILES notation for methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?

The canonical SMILES for methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate is CCc1cc(-c2cc(C(=O)N3CCC(C(=O)OC)CC34CC4)nn2COCC[Si](C)(C)C)c(F)cn1.

What is the InChIKey of methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?

The InChIKey is GLTMYPSZDUPZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN4O4Si/c1-6-19-13-20(21(27)16-28-19)23-14-22(29-31(23)17-35-11-12-36(3,4)5)24(32)30-10-7-18(25(33)34-2)15-26(30)8-9-26/h13-14,16,18H,6-12,15,17H2,1-5H3.

What are the key properties of methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?

methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate has a molecular weight of 516.69 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate is sourced from PubChem (CID 163295786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).