2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C21H24FN5O3Si — CID 71279620

IUPAC2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCn1nc(-c2cnc3c(n2)c(C(=O)O)cn3COCC[Si](C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C21H24FN5O3Si/c1-26-17-9-13(22)5-6-14(17)18(25-26)16-10-23-20-19(24-16)15(21(28)29)11-27(20)12-30-7-8-31(2,3)4/h5-6,9-11H,7-8,12H2,1-4H3,(H,28,29)
InChIKeyTVQMIOGAQPUPQW-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.13
Rot. Bonds7

About 2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 71279620) has the molecular formula C21H24FN5O3Si and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID71279620
Molecular FormulaC21H24FN5O3Si
Molecular Weight441.54 g/mol
Exact Mass441.16
IUPAC Name2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCn1nc(-c2cnc3c(n2)c(C(=O)O)cn3COCC[Si](C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C21H24FN5O3Si/c1-26-17-9-13(22)5-6-14(17)18(25-26)16-10-23-20-19(24-16)15(21(28)29)11-27(20)12-30-7-8-31(2,3)4/h5-6,9-11H,7-8,12H2,1-4H3,(H,28,29)
InChIKeyTVQMIOGAQPUPQW-UHFFFAOYSA-N
XLogP4.13
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
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-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 71279620) is 2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is Cn1nc(-c2cnc3c(n2)c(C(=O)O)cn3COCC[Si](C)(C)C)c2ccc(F)cc21.
What is the InChIKey of 2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is TVQMIOGAQPUPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3Si/c1-26-17-9-13(22)5-6-14(17)18(25-26)16-10-23-20-19(24-16)15(21(28)29)11-27(20)12-30-7-8-31(2,3)4/h5-6,9-11H,7-8,12H2,1-4H3,(H,28,29).
What are the key properties of 2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 441.54 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 71279620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).