2-[[3-(6-chloropyrimidin-4-yl)-6-fluoro-5-(1-methylpyrazol-4-yl)indazol-2-yl]methoxy]ethyl-trimethylsilane

C21H24ClFN6OSi — CID 90398391

IUPAC2-[[3-(6-chloropyrimidin-4-yl)-6-fluoro-5-(1-methylpyrazol-4-yl)indazol-2-yl]methoxy]ethyl-trimethylsilane
SMILESCn1cc(-c2cc3c(-c4cc(Cl)ncn4)n(COCC[Si](C)(C)C)nc3cc2F)cn1
InChIInChI=1S/C21H24ClFN6OSi/c1-28-11-14(10-26-28)15-7-16-18(8-17(15)23)27-29(13-30-5-6-31(2,3)4)21(16)19-9-20(22)25-12-24-19/h7-12H,5-6,13H2,1-4H3
InChIKeyWQQBBWXYHDEUNK-UHFFFAOYSA-N
MW459.00 g/mol
LogP5.00
Rot. Bonds7

About 2-[[3-(6-chloropyrimidin-4-yl)-6-fluoro-5-(1-methylpyrazol-4-yl)indazol-2-yl]methoxy]ethyl-trimethylsilane

2-[[3-(6-chloropyrimidin-4-yl)-6-fluoro-5-(1-methylpyrazol-4-yl)indazol-2-yl]methoxy]ethyl-trimethylsilane (PubChem CID 90398391) has the molecular formula C21H24ClFN6OSi and a molecular weight of 459.00 g/mol. Its IUPAC name is 2-[[3-(6-chloropyrimidin-4-yl)-6-fluoro-5-(1-methylpyrazol-4-yl)indazol-2-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-(6-chloropyrimidin-4-yl)-6-fluoro-5-(1-methylpyrazol-4-yl)indazol-2-yl]methoxy]ethyl-trimethylsilane
PubChem CID90398391
Molecular FormulaC21H24ClFN6OSi
Molecular Weight459.00 g/mol
Exact Mass458.15
IUPAC Name2-[[3-(6-chloropyrimidin-4-yl)-6-fluoro-5-(1-methylpyrazol-4-yl)indazol-2-yl]methoxy]ethyl-trimethylsilane
SMILESCn1cc(-c2cc3c(-c4cc(Cl)ncn4)n(COCC[Si](C)(C)C)nc3cc2F)cn1
InChIInChI=1S/C21H24ClFN6OSi/c1-28-11-14(10-26-28)15-7-16-18(8-17(15)23)27-29(13-30-5-6-31(2,3)4)21(16)19-9-20(22)25-12-24-19/h7-12H,5-6,13H2,1-4H3
InChIKeyWQQBBWXYHDEUNK-UHFFFAOYSA-N
XLogP5.00
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.00
LogP ≤ 55.00
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 2-[[3-(6-chloropyrimidin-4-yl)-6-fluoro-5-(1-methylpyrazol-4-yl)indazol-2-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-(6-chloropyrimidin-4-yl)-6-fluoro-5-(1-methylpyrazol-4-yl)indazol-2-yl]methoxy]ethyl-trimethylsilane (CID 90398391) is 2-[[3-(6-chloropyrimidin-4-yl)-6-fluoro-5-(1-methylpyrazol-4-yl)indazol-2-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-(6-chloropyrimidin-4-yl)-6-fluoro-5-(1-methylpyrazol-4-yl)indazol-2-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-(6-chloropyrimidin-4-yl)-6-fluoro-5-(1-methylpyrazol-4-yl)indazol-2-yl]methoxy]ethyl-trimethylsilane is Cn1cc(-c2cc3c(-c4cc(Cl)ncn4)n(COCC[Si](C)(C)C)nc3cc2F)cn1.
What is the InChIKey of 2-[[3-(6-chloropyrimidin-4-yl)-6-fluoro-5-(1-methylpyrazol-4-yl)indazol-2-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is WQQBBWXYHDEUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN6OSi/c1-28-11-14(10-26-28)15-7-16-18(8-17(15)23)27-29(13-30-5-6-31(2,3)4)21(16)19-9-20(22)25-12-24-19/h7-12H,5-6,13H2,1-4H3.
What are the key properties of 2-[[3-(6-chloropyrimidin-4-yl)-6-fluoro-5-(1-methylpyrazol-4-yl)indazol-2-yl]methoxy]ethyl-trimethylsilane?
2-[[3-(6-chloropyrimidin-4-yl)-6-fluoro-5-(1-methylpyrazol-4-yl)indazol-2-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 459.00 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(6-chloropyrimidin-4-yl)-6-fluoro-5-(1-methylpyrazol-4-yl)indazol-2-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 90398391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).