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

C24H32ClFN4O4Si — CID 163294955

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

methyl 4-[5-(2-chloro-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate (PubChem CID 163294955) has the molecular formula C24H32ClFN4O4Si and a molecular weight of 523.08 g/mol. Its IUPAC name is methyl 4-[5-(2-chloro-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-chloro-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate
• PubChem CID: 163294955
• Molecular Formula: C24H32ClFN4O4Si
• Molecular Weight: 523.08 g/mol
• Exact Mass: 522.19
• IUPAC Name: methyl 4-[5-(2-chloro-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate
• SMILES: COC(=O)C1CCN(C(=O)c2cc(-c3cc(Cl)ncc3F)n(COCC[Si](C)(C)C)n2)C2(CC2)C1
• InChI: InChI=1S/C24H32ClFN4O4Si/c1-33-23(32)16-5-8-29(24(13-16)6-7-24)22(31)19-12-20(17-11-21(25)27-14-18(17)26)30(28-19)15-34-9-10-35(2,3)4/h11-12,14,16H,5-10,13,15H2,1-4H3
• InChIKey: VQPYALMSGFTMTJ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 86.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.08
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-chloro-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-chloro-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate (CID 163294955) is methyl 4-[5-(2-chloro-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-chloro-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-chloro-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate is COC(=O)C1CCN(C(=O)c2cc(-c3cc(Cl)ncc3F)n(COCC[Si](C)(C)C)n2)C2(CC2)C1.

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

The InChIKey is VQPYALMSGFTMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClFN4O4Si/c1-33-23(32)16-5-8-29(24(13-16)6-7-24)22(31)19-12-20(17-11-21(25)27-14-18(17)26)30(28-19)15-34-9-10-35(2,3)4/h11-12,14,16H,5-10,13,15H2,1-4H3.

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

methyl 4-[5-(2-chloro-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate has a molecular weight of 523.08 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-(2-chloro-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate is sourced from PubChem (CID 163294955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).