[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone

C23H33FN4O4Si — CID 175726871

IUPAC[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
SMILESCOc1cc(-c2cc(C(=O)N3C4CCCC3COC4)nn2COCC[Si](C)(C)C)c(F)cn1
InChIInChI=1S/C23H33FN4O4Si/c1-30-22-10-18(19(24)12-25-22)21-11-20(26-27(21)15-31-8-9-33(2,3)4)23(29)28-16-6-5-7-17(28)14-32-13-16/h10-12,16-17H,5-9,13-15H2,1-4H3
InChIKeyOZIHWOQELMWINP-UHFFFAOYSA-N
MW476.63 g/mol
LogP3.80
Rot. Bonds8

About [5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone

[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone (PubChem CID 175726871) has the molecular formula C23H33FN4O4Si and a molecular weight of 476.63 g/mol. Its IUPAC name is [5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone.

Molecular Properties

Compound Name[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
PubChem CID175726871
Molecular FormulaC23H33FN4O4Si
Molecular Weight476.63 g/mol
Exact Mass476.23
IUPAC Name[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
SMILESCOc1cc(-c2cc(C(=O)N3C4CCCC3COC4)nn2COCC[Si](C)(C)C)c(F)cn1
InChIInChI=1S/C23H33FN4O4Si/c1-30-22-10-18(19(24)12-25-22)21-11-20(26-27(21)15-31-8-9-33(2,3)4)23(29)28-16-6-5-7-17(28)14-32-13-16/h10-12,16-17H,5-9,13-15H2,1-4H3
InChIKeyOZIHWOQELMWINP-UHFFFAOYSA-N
XLogP3.80
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 53.80
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 [5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone?
The IUPAC name of [5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone (CID 175726871) is [5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone.
What is the SMILES notation for [5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone?
The canonical SMILES for [5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone is COc1cc(-c2cc(C(=O)N3C4CCCC3COC4)nn2COCC[Si](C)(C)C)c(F)cn1.
What is the InChIKey of [5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone?
The InChIKey is OZIHWOQELMWINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O4Si/c1-30-22-10-18(19(24)12-25-22)21-11-20(26-27(21)15-31-8-9-33(2,3)4)23(29)28-16-6-5-7-17(28)14-32-13-16/h10-12,16-17H,5-9,13-15H2,1-4H3.
What are the key properties of [5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone?
[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone has a molecular weight of 476.63 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone is sourced from PubChem (CID 175726871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).