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

C23H30ClFN4O4Si — CID 163294814

IUPAC4-[5-(2-chloro-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(Cl)ncc1F
InChIInChI=1S/C23H30ClFN4O4Si/c1-34(2,3)9-8-33-14-29-19(16-10-20(24)26-13-17(16)25)11-18(27-29)21(30)28-7-4-15(22(31)32)12-23(28)5-6-23/h10-11,13,15H,4-9,12,14H2,1-3H3,(H,31,32)
InChIKeyGOZJSJZMNDNKAH-UHFFFAOYSA-N
MW509.05 g/mol
LogP4.52
Rot. Bonds8

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

4-[5-(2-chloro-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid (PubChem CID 163294814) has the molecular formula C23H30ClFN4O4Si and a molecular weight of 509.05 g/mol. Its IUPAC name is 4-[5-(2-chloro-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid.

Molecular Properties

Compound Name4-[5-(2-chloro-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid
PubChem CID163294814
Molecular FormulaC23H30ClFN4O4Si
Molecular Weight509.05 g/mol
Exact Mass508.17
IUPAC Name4-[5-(2-chloro-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(Cl)ncc1F
InChIInChI=1S/C23H30ClFN4O4Si/c1-34(2,3)9-8-33-14-29-19(16-10-20(24)26-13-17(16)25)11-18(27-29)21(30)28-7-4-15(22(31)32)12-23(28)5-6-23/h10-11,13,15H,4-9,12,14H2,1-3H3,(H,31,32)
InChIKeyGOZJSJZMNDNKAH-UHFFFAOYSA-N
XLogP4.52
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.05
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

CID 163294684
CID 163294684
CID 163294731
CID 163294731
CID 163294955
CID 163294955
CID 163295159
CID 163295159
CID 163295330
CID 163295330
CID 163295338
CID 163295338
CID 163295457
CID 163295457
CID 163295611
CID 163295611
CID 163295786
CID 163295786
CID 163295794
CID 163295794
CID 163295876
CID 163295876
CID 163295997
CID 163295997

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-chloro-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-chloro-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid (CID 163294814) is 4-[5-(2-chloro-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-chloro-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-chloro-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(Cl)ncc1F.
What is the InChIKey of 4-[5-(2-chloro-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
The InChIKey is GOZJSJZMNDNKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClFN4O4Si/c1-34(2,3)9-8-33-14-29-19(16-10-20(24)26-13-17(16)25)11-18(27-29)21(30)28-7-4-15(22(31)32)12-23(28)5-6-23/h10-11,13,15H,4-9,12,14H2,1-3H3,(H,31,32).
What are the key properties of 4-[5-(2-chloro-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
4-[5-(2-chloro-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid has a molecular weight of 509.05 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-chloro-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid is sourced from PubChem (CID 163294814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).