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

C24H24ClFN4O3Si — CID 123549155

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

6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid (PubChem CID 123549155) has the molecular formula C24H24ClFN4O3Si and a molecular weight of 499.02 g/mol. Its IUPAC name is 6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid
• PubChem CID: 123549155
• Molecular Formula: C24H24ClFN4O3Si
• Molecular Weight: 499.02 g/mol
• Exact Mass: 498.13
• IUPAC Name: 6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid
• SMILES: C[Si](C)(C)CCOCn1cc(-c2ccc(F)cc2)c2c(Cl)c(-c3cncc(C(=O)O)n3)cnc21
• InChI: InChI=1S/C24H24ClFN4O3Si/c1-34(2,3)9-8-33-14-30-13-18(15-4-6-16(26)7-5-15)21-22(25)17(10-28-23(21)30)19-11-27-12-20(29-19)24(31)32/h4-7,10-13H,8-9,14H2,1-3H3,(H,31,32)
• InChIKey: BWTCDGCUUJVLJN-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.02
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
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 6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid?

The IUPAC name of 6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid (CID 123549155) is 6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid.

What is the SMILES notation for 6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid?

The canonical SMILES for 6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid is C[Si](C)(C)CCOCn1cc(-c2ccc(F)cc2)c2c(Cl)c(-c3cncc(C(=O)O)n3)cnc21.

What is the InChIKey of 6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid?

The InChIKey is BWTCDGCUUJVLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O3Si/c1-34(2,3)9-8-33-14-30-13-18(15-4-6-16(26)7-5-15)21-22(25)17(10-28-23(21)30)19-11-27-12-20(29-19)24(31)32/h4-7,10-13H,8-9,14H2,1-3H3,(H,31,32).

What are the key properties of 6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid?

6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid has a molecular weight of 499.02 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 123549155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).