4-azaspiro[2.5]octan-4-yl-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone

C24H35FN4O2Si — CID 175726880

IUPAC4-azaspiro[2.5]octan-4-yl-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone
SMILESCCc1cc(-c2cc(C(=O)N3CCCCC34CC4)nn2COCC[Si](C)(C)C)c(F)cn1
InChIInChI=1S/C24H35FN4O2Si/c1-5-18-14-19(20(25)16-26-18)22-15-21(27-29(22)17-31-12-13-32(2,3)4)23(30)28-11-7-6-8-24(28)9-10-24/h14-16H,5-13,17H2,1-4H3
InChIKeyBJOYIHZBTSJPLA-UHFFFAOYSA-N
MW458.65 g/mol
LogP5.12
Rot. Bonds8

About 4-azaspiro[2.5]octan-4-yl-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone

4-azaspiro[2.5]octan-4-yl-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone (PubChem CID 175726880) has the molecular formula C24H35FN4O2Si and a molecular weight of 458.65 g/mol. Its IUPAC name is 4-azaspiro[2.5]octan-4-yl-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name4-azaspiro[2.5]octan-4-yl-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone
PubChem CID175726880
Molecular FormulaC24H35FN4O2Si
Molecular Weight458.65 g/mol
Exact Mass458.25
IUPAC Name4-azaspiro[2.5]octan-4-yl-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone
SMILESCCc1cc(-c2cc(C(=O)N3CCCCC34CC4)nn2COCC[Si](C)(C)C)c(F)cn1
InChIInChI=1S/C24H35FN4O2Si/c1-5-18-14-19(20(25)16-26-18)22-15-21(27-29(22)17-31-12-13-32(2,3)4)23(30)28-11-7-6-8-24(28)9-10-24/h14-16H,5-13,17H2,1-4H3
InChIKeyBJOYIHZBTSJPLA-UHFFFAOYSA-N
XLogP5.12
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-azaspiro[2.5]octan-4-yl-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone?
The IUPAC name of 4-azaspiro[2.5]octan-4-yl-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone (CID 175726880) is 4-azaspiro[2.5]octan-4-yl-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for 4-azaspiro[2.5]octan-4-yl-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone?
The canonical SMILES for 4-azaspiro[2.5]octan-4-yl-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone is CCc1cc(-c2cc(C(=O)N3CCCCC34CC4)nn2COCC[Si](C)(C)C)c(F)cn1.
What is the InChIKey of 4-azaspiro[2.5]octan-4-yl-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone?
The InChIKey is BJOYIHZBTSJPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN4O2Si/c1-5-18-14-19(20(25)16-26-18)22-15-21(27-29(22)17-31-12-13-32(2,3)4)23(30)28-11-7-6-8-24(28)9-10-24/h14-16H,5-13,17H2,1-4H3.
What are the key properties of 4-azaspiro[2.5]octan-4-yl-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone?
4-azaspiro[2.5]octan-4-yl-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone has a molecular weight of 458.65 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azaspiro[2.5]octan-4-yl-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 175726880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).