4-fluoro-3-[[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonyl]amino]benzoic acid

C25H28FN5O4Si — CID 170634931

About 4-fluoro-3-[[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonyl]amino]benzoic acid

4-fluoro-3-[[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonyl]amino]benzoic acid (PubChem CID 170634931) has the molecular formula C25H28FN5O4Si and a molecular weight of 509.61 g/mol. Its IUPAC name is 4-fluoro-3-[[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-fluoro-3-[[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonyl]amino]benzoic acid
• PubChem CID: 170634931
• Molecular Formula: C25H28FN5O4Si
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.19
• IUPAC Name: 4-fluoro-3-[[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonyl]amino]benzoic acid
• SMILES: Cn1cc(-c2cc3cc(C(=O)Nc4cc(C(=O)O)ccc4F)cnc3n2COCC[Si](C)(C)C)cn1
• InChI: InChI=1S/C25H28FN5O4Si/c1-30-14-19(13-28-30)22-11-17-9-18(12-27-23(17)31(22)15-35-7-8-36(2,3)4)24(32)29-21-10-16(25(33)34)5-6-20(21)26/h5-6,9-14H,7-8,15H2,1-4H3,(H,29,32)(H,33,34)
• InChIKey: GQGVSZVRGCIURG-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 111.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-fluoro-3-[[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonyl]amino]benzoic acid?

The IUPAC name of 4-fluoro-3-[[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonyl]amino]benzoic acid (CID 170634931) is 4-fluoro-3-[[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-fluoro-3-[[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-fluoro-3-[[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonyl]amino]benzoic acid is Cn1cc(-c2cc3cc(C(=O)Nc4cc(C(=O)O)ccc4F)cnc3n2COCC[Si](C)(C)C)cn1.

What is the InChIKey of 4-fluoro-3-[[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonyl]amino]benzoic acid?

The InChIKey is GQGVSZVRGCIURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4Si/c1-30-14-19(13-28-30)22-11-17-9-18(12-27-23(17)31(22)15-35-7-8-36(2,3)4)24(32)29-21-10-16(25(33)34)5-6-20(21)26/h5-6,9-14H,7-8,15H2,1-4H3,(H,29,32)(H,33,34).

What are the key properties of 4-fluoro-3-[[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonyl]amino]benzoic acid?

4-fluoro-3-[[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonyl]amino]benzoic acid has a molecular weight of 509.61 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-[[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 170634931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).