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

C25H35FN4O4Si — CID 163295159

IUPAC4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid
SMILESCCc1cc(-c2cc(C(=O)N3CCC(C(=O)O)CC34CC4)nn2COCC[Si](C)(C)C)c(F)cn1
InChIInChI=1S/C25H35FN4O4Si/c1-5-18-12-19(20(26)15-27-18)22-13-21(28-30(22)16-34-10-11-35(2,3)4)23(31)29-9-6-17(24(32)33)14-25(29)7-8-25/h12-13,15,17H,5-11,14,16H2,1-4H3,(H,32,33)
InChIKeyURVSUZDALNWWDF-UHFFFAOYSA-N
MW502.66 g/mol
LogP4.43
Rot. Bonds9

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

4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid (PubChem CID 163295159) has the molecular formula C25H35FN4O4Si and a molecular weight of 502.66 g/mol. Its IUPAC name is 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid.

Molecular Properties

Compound Name4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid
PubChem CID163295159
Molecular FormulaC25H35FN4O4Si
Molecular Weight502.66 g/mol
Exact Mass502.24
IUPAC Name4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid
SMILESCCc1cc(-c2cc(C(=O)N3CCC(C(=O)O)CC34CC4)nn2COCC[Si](C)(C)C)c(F)cn1
InChIInChI=1S/C25H35FN4O4Si/c1-5-18-12-19(20(26)15-27-18)22-13-21(28-30(22)16-34-10-11-35(2,3)4)23(31)29-9-6-17(24(32)33)14-25(29)7-8-25/h12-13,15,17H,5-11,14,16H2,1-4H3,(H,32,33)
InChIKeyURVSUZDALNWWDF-UHFFFAOYSA-N
XLogP4.43
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
The IUPAC name of 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid (CID 163295159) is 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid.
What is the SMILES notation for 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
The canonical SMILES for 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid is CCc1cc(-c2cc(C(=O)N3CCC(C(=O)O)CC34CC4)nn2COCC[Si](C)(C)C)c(F)cn1.
What is the InChIKey of 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
The InChIKey is URVSUZDALNWWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O4Si/c1-5-18-12-19(20(26)15-27-18)22-13-21(28-30(22)16-34-10-11-35(2,3)4)23(31)29-9-6-17(24(32)33)14-25(29)7-8-25/h12-13,15,17H,5-11,14,16H2,1-4H3,(H,32,33).
What are the key properties of 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid has a molecular weight of 502.66 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid is sourced from PubChem (CID 163295159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).