methyl 1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-2-methylpiperidine-4-carboxylate

C24H35FN4O5Si — CID 163295040

IUPACmethyl 1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-2-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(-c3cc(OC)ncc3F)n(COCC[Si](C)(C)C)n2)C(C)C1
InChIInChI=1S/C24H35FN4O5Si/c1-16-11-17(24(31)33-3)7-8-28(16)23(30)20-13-21(18-12-22(32-2)26-14-19(18)25)29(27-20)15-34-9-10-35(4,5)6/h12-14,16-17H,7-11,15H2,1-6H3
InChIKeyTWSOPASTFLIOTE-UHFFFAOYSA-N
MW506.65 g/mol
LogP3.82
Rot. Bonds9

About methyl 1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-2-methylpiperidine-4-carboxylate

methyl 1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-2-methylpiperidine-4-carboxylate (PubChem CID 163295040) has the molecular formula C24H35FN4O5Si and a molecular weight of 506.65 g/mol. Its IUPAC name is methyl 1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-2-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-2-methylpiperidine-4-carboxylate
PubChem CID163295040
Molecular FormulaC24H35FN4O5Si
Molecular Weight506.65 g/mol
Exact Mass506.24
IUPAC Namemethyl 1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-2-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(-c3cc(OC)ncc3F)n(COCC[Si](C)(C)C)n2)C(C)C1
InChIInChI=1S/C24H35FN4O5Si/c1-16-11-17(24(31)33-3)7-8-28(16)23(30)20-13-21(18-12-22(32-2)26-14-19(18)25)29(27-20)15-34-9-10-35(4,5)6/h12-14,16-17H,7-11,15H2,1-6H3
InChIKeyTWSOPASTFLIOTE-UHFFFAOYSA-N
XLogP3.82
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 methyl 1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-2-methylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-2-methylpiperidine-4-carboxylate (CID 163295040) is methyl 1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-2-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-2-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-2-methylpiperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2cc(-c3cc(OC)ncc3F)n(COCC[Si](C)(C)C)n2)C(C)C1.
What is the InChIKey of methyl 1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-2-methylpiperidine-4-carboxylate?
The InChIKey is TWSOPASTFLIOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN4O5Si/c1-16-11-17(24(31)33-3)7-8-28(16)23(30)20-13-21(18-12-22(32-2)26-14-19(18)25)29(27-20)15-34-9-10-35(4,5)6/h12-14,16-17H,7-11,15H2,1-6H3.
What are the key properties of methyl 1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-2-methylpiperidine-4-carboxylate?
methyl 1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-2-methylpiperidine-4-carboxylate has a molecular weight of 506.65 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 163295040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).