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

C27H37FN4O4Si — CID 163294731

IUPACmethyl 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(-c3cc(C4CC4)ncc3F)n(COCC[Si](C)(C)C)n2)C2(CC2)C1
InChIInChI=1S/C27H37FN4O4Si/c1-35-26(34)19-7-10-31(27(15-19)8-9-27)25(33)23-14-24(32(30-23)17-36-11-12-37(2,3)4)20-13-22(18-5-6-18)29-16-21(20)28/h13-14,16,18-19H,5-12,15,17H2,1-4H3
InChIKeyGVXZDLWZHVFETH-UHFFFAOYSA-N
MW528.70 g/mol
LogP4.83
Rot. Bonds9

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

methyl 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate (PubChem CID 163294731) has the molecular formula C27H37FN4O4Si and a molecular weight of 528.70 g/mol. Its IUPAC name is methyl 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate
PubChem CID163294731
Molecular FormulaC27H37FN4O4Si
Molecular Weight528.70 g/mol
Exact Mass528.26
IUPAC Namemethyl 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(-c3cc(C4CC4)ncc3F)n(COCC[Si](C)(C)C)n2)C2(CC2)C1
InChIInChI=1S/C27H37FN4O4Si/c1-35-26(34)19-7-10-31(27(15-19)8-9-27)25(33)23-14-24(32(30-23)17-36-11-12-37(2,3)4)20-13-22(18-5-6-18)29-16-21(20)28/h13-14,16,18-19H,5-12,15,17H2,1-4H3
InChIKeyGVXZDLWZHVFETH-UHFFFAOYSA-N
XLogP4.83
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?
The IUPAC name of methyl 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate (CID 163294731) is methyl 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate.
What is the SMILES notation for methyl 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?
The canonical SMILES for methyl 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate is COC(=O)C1CCN(C(=O)c2cc(-c3cc(C4CC4)ncc3F)n(COCC[Si](C)(C)C)n2)C2(CC2)C1.
What is the InChIKey of methyl 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?
The InChIKey is GVXZDLWZHVFETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O4Si/c1-35-26(34)19-7-10-31(27(15-19)8-9-27)25(33)23-14-24(32(30-23)17-36-11-12-37(2,3)4)20-13-22(18-5-6-18)29-16-21(20)28/h13-14,16,18-19H,5-12,15,17H2,1-4H3.
What are the key properties of methyl 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?
methyl 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate has a molecular weight of 528.70 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate is sourced from PubChem (CID 163294731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).