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

C25H27ClFN5O4Si — CID 123375313

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

3-amino-6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid (PubChem CID 123375313) has the molecular formula C25H27ClFN5O4Si and a molecular weight of 544.06 g/mol. Its IUPAC name is 3-amino-6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid
• PubChem CID: 123375313
• Molecular Formula: C25H27ClFN5O4Si
• Molecular Weight: 544.06 g/mol
• Exact Mass: 543.15
• IUPAC Name: 3-amino-6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid
• SMILES: COc1ccc(F)cc1-c1cn(COCC[Si](C)(C)C)c2ncc(-c3cnc(N)c(C(=O)O)n3)c(Cl)c12
• InChI: InChI=1S/C25H27ClFN5O4Si/c1-35-19-6-5-14(27)9-15(19)17-12-32(13-36-7-8-37(2,3)4)24-20(17)21(26)16(10-30-24)18-11-29-23(28)22(31-18)25(33)34/h5-6,9-12H,7-8,13H2,1-4H3,(H2,28,29)(H,33,34)
• InChIKey: VBQYIXKJCQXJKR-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 125.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.06
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 3-amino-6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid (CID 123375313) is 3-amino-6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid.

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

The canonical SMILES for 3-amino-6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid is COc1ccc(F)cc1-c1cn(COCC[Si](C)(C)C)c2ncc(-c3cnc(N)c(C(=O)O)n3)c(Cl)c12.

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

The InChIKey is VBQYIXKJCQXJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O4Si/c1-35-19-6-5-14(27)9-15(19)17-12-32(13-36-7-8-37(2,3)4)24-20(17)21(26)16(10-30-24)18-11-29-23(28)22(31-18)25(33)34/h5-6,9-12H,7-8,13H2,1-4H3,(H2,28,29)(H,33,34).

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

3-amino-6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid has a molecular weight of 544.06 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 123375313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).