5-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-5-azaspiro[3.5]nonane-8-carboxylic acid

C25H35FN4O5Si — CID 163295057

About 5-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-5-azaspiro[3.5]nonane-8-carboxylic acid

5-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-5-azaspiro[3.5]nonane-8-carboxylic acid (PubChem CID 163295057) has the molecular formula C25H35FN4O5Si and a molecular weight of 518.66 g/mol. Its IUPAC name is 5-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-5-azaspiro[3.5]nonane-8-carboxylic acid.

Molecular Properties

• Compound Name: 5-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-5-azaspiro[3.5]nonane-8-carboxylic acid
• PubChem CID: 163295057
• Molecular Formula: C25H35FN4O5Si
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.24
• IUPAC Name: 5-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-5-azaspiro[3.5]nonane-8-carboxylic acid
• SMILES: COc1cc(-c2cc(C(=O)N3CCC(C(=O)O)CC34CCC4)nn2COCC[Si](C)(C)C)c(F)cn1
• InChI: InChI=1S/C25H35FN4O5Si/c1-34-22-12-18(19(26)15-27-22)21-13-20(28-30(21)16-35-10-11-36(2,3)4)23(31)29-9-6-17(24(32)33)14-25(29)7-5-8-25/h12-13,15,17H,5-11,14,16H2,1-4H3,(H,32,33)
• InChIKey: RZJCRPLDDIYKQF-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
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 5-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-5-azaspiro[3.5]nonane-8-carboxylic acid?

The IUPAC name of 5-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-5-azaspiro[3.5]nonane-8-carboxylic acid (CID 163295057) is 5-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-5-azaspiro[3.5]nonane-8-carboxylic acid.

What is the SMILES notation for 5-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-5-azaspiro[3.5]nonane-8-carboxylic acid?

The canonical SMILES for 5-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-5-azaspiro[3.5]nonane-8-carboxylic acid is COc1cc(-c2cc(C(=O)N3CCC(C(=O)O)CC34CCC4)nn2COCC[Si](C)(C)C)c(F)cn1.

What is the InChIKey of 5-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-5-azaspiro[3.5]nonane-8-carboxylic acid?

The InChIKey is RZJCRPLDDIYKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O5Si/c1-34-22-12-18(19(26)15-27-22)21-13-20(28-30(21)16-35-10-11-36(2,3)4)23(31)29-9-6-17(24(32)33)14-25(29)7-5-8-25/h12-13,15,17H,5-11,14,16H2,1-4H3,(H,32,33).

What are the key properties of 5-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-5-azaspiro[3.5]nonane-8-carboxylic acid?

5-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-5-azaspiro[3.5]nonane-8-carboxylic acid has a molecular weight of 518.66 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-5-azaspiro[3.5]nonane-8-carboxylic acid is sourced from PubChem (CID 163295057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).