2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C21H23ClFN5O3Si — CID 71280045

IUPAC2-(6-chloro-4-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)c2c(F)cc(Cl)cc21
InChIInChI=1S/C21H23ClFN5O3Si/c1-27-16-8-12(22)7-14(23)17(16)19(26-27)15-9-24-20-18(25-15)13(21(29)30)10-28(20)11-31-5-6-32(2,3)4/h7-10H,5-6,11H2,1-4H3,(H,29,30)
InChIKeyQXCLGITWHIGECU-UHFFFAOYSA-N
MW475.98 g/mol
LogP4.79
Rot. Bonds7

About 2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 71280045) has the molecular formula C21H23ClFN5O3Si and a molecular weight of 475.98 g/mol. Its IUPAC name is 2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID71280045
Molecular FormulaC21H23ClFN5O3Si
Molecular Weight475.98 g/mol
Exact Mass475.12
IUPAC Name2-(6-chloro-4-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)c2c(F)cc(Cl)cc21
InChIInChI=1S/C21H23ClFN5O3Si/c1-27-16-8-12(22)7-14(23)17(16)19(26-27)15-9-24-20-18(25-15)13(21(29)30)10-28(20)11-31-5-6-32(2,3)4/h7-10H,5-6,11H2,1-4H3,(H,29,30)
InChIKeyQXCLGITWHIGECU-UHFFFAOYSA-N
XLogP4.79
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.79
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-chloro-4-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 71280045) is 2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-(6-chloro-4-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)c2c(F)cc(Cl)cc21.
What is the InChIKey of 2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is QXCLGITWHIGECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O3Si/c1-27-16-8-12(22)7-14(23)17(16)19(26-27)15-9-24-20-18(25-15)13(21(29)30)10-28(20)11-31-5-6-32(2,3)4/h7-10H,5-6,11H2,1-4H3,(H,29,30).
What are the key properties of 2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 475.98 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 71280045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).