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

C26H35FN4O4Si — CID 163294684

IUPAC4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid
SMILESC[Si](C)(C)CCOCn1nc(C(=O)N2CCC(C(=O)O)CC23CC3)cc1-c1cc(C2CC2)ncc1F
InChIInChI=1S/C26H35FN4O4Si/c1-36(2,3)11-10-35-16-31-23(19-12-21(17-4-5-17)28-15-20(19)27)13-22(29-31)24(32)30-9-6-18(25(33)34)14-26(30)7-8-26/h12-13,15,17-18H,4-11,14,16H2,1-3H3,(H,33,34)
InChIKeyBUATXSNMYSVEME-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.74
Rot. Bonds9

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

4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid (PubChem CID 163294684) has the molecular formula C26H35FN4O4Si and a molecular weight of 514.67 g/mol. Its IUPAC name is 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid.

Molecular Properties

Compound Name4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid
PubChem CID163294684
Molecular FormulaC26H35FN4O4Si
Molecular Weight514.67 g/mol
Exact Mass514.24
IUPAC Name4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid
SMILESC[Si](C)(C)CCOCn1nc(C(=O)N2CCC(C(=O)O)CC23CC3)cc1-c1cc(C2CC2)ncc1F
InChIInChI=1S/C26H35FN4O4Si/c1-36(2,3)11-10-35-16-31-23(19-12-21(17-4-5-17)28-15-20(19)27)13-22(29-31)24(32)30-9-6-18(25(33)34)14-26(30)7-8-26/h12-13,15,17-18H,4-11,14,16H2,1-3H3,(H,33,34)
InChIKeyBUATXSNMYSVEME-UHFFFAOYSA-N
XLogP4.74
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.74
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-cyclopropyl-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-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid (CID 163294684) is 4-[5-(2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid is C[Si](C)(C)CCOCn1nc(C(=O)N2CCC(C(=O)O)CC23CC3)cc1-c1cc(C2CC2)ncc1F.
What is the InChIKey of 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
The InChIKey is BUATXSNMYSVEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O4Si/c1-36(2,3)11-10-35-16-31-23(19-12-21(17-4-5-17)28-15-20(19)27)13-22(29-31)24(32)30-9-6-18(25(33)34)14-26(30)7-8-26/h12-13,15,17-18H,4-11,14,16H2,1-3H3,(H,33,34).
What are the key properties of 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid has a molecular weight of 514.67 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid is sourced from PubChem (CID 163294684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).