2-[6-(fluoromethyl)-1H-indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C21H24FN5O3Si — CID 71283580

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

2-[6-(fluoromethyl)-1H-indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 71283580) has the molecular formula C21H24FN5O3Si and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-[6-(fluoromethyl)-1H-indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-(fluoromethyl)-1H-indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
• PubChem CID: 71283580
• Molecular Formula: C21H24FN5O3Si
• Molecular Weight: 441.54 g/mol
• Exact Mass: 441.16
• IUPAC Name: 2-[6-(fluoromethyl)-1H-indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
• SMILES: C[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(-c3n[nH]c4cc(CF)ccc34)cnc21
• InChI: InChI=1S/C21H24FN5O3Si/c1-31(2,3)7-6-30-12-27-11-15(21(28)29)19-20(27)23-10-17(24-19)18-14-5-4-13(9-22)8-16(14)25-26-18/h4-5,8,10-11H,6-7,9,12H2,1-3H3,(H,25,26)(H,28,29)
• InChIKey: NAYKPOVLKDKKGL-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.54
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(fluoromethyl)-1H-indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

The IUPAC name of 2-[6-(fluoromethyl)-1H-indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 71283580) is 2-[6-(fluoromethyl)-1H-indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

What is the SMILES notation for 2-[6-(fluoromethyl)-1H-indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

The canonical SMILES for 2-[6-(fluoromethyl)-1H-indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is C[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(-c3n[nH]c4cc(CF)ccc34)cnc21.

What is the InChIKey of 2-[6-(fluoromethyl)-1H-indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

The InChIKey is NAYKPOVLKDKKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3Si/c1-31(2,3)7-6-30-12-27-11-15(21(28)29)19-20(27)23-10-17(24-19)18-14-5-4-13(9-22)8-16(14)25-26-18/h4-5,8,10-11H,6-7,9,12H2,1-3H3,(H,25,26)(H,28,29).

What are the key properties of 2-[6-(fluoromethyl)-1H-indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

2-[6-(fluoromethyl)-1H-indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 441.54 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(fluoromethyl)-1H-indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 71283580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).