methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-cyano-3-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate

C32H31FN4O5SSi — CID 165391834

About methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-cyano-3-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate

methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-cyano-3-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate (PubChem CID 165391834) has the molecular formula C32H31FN4O5SSi and a molecular weight of 630.77 g/mol. Its IUPAC name is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-cyano-3-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-cyano-3-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
• PubChem CID: 165391834
• Molecular Formula: C32H31FN4O5SSi
• Molecular Weight: 630.77 g/mol
• Exact Mass: 630.18
• IUPAC Name: methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-cyano-3-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
• SMILES: COC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1ccc(C#N)c(F)c1
• InChI: InChI=1S/C32H31FN4O5SSi/c1-41-32(38)27-19-29(25-12-14-35-31-26(25)13-15-37(31)43(39,40)24-8-6-5-7-9-24)36(21-42-16-17-44(2,3)4)30(27)22-10-11-23(20-34)28(33)18-22/h5-15,18-19H,16-17,21H2,1-4H3
• InChIKey: VAPZZVDNCONWDO-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 116.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.77
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-cyano-3-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?

The IUPAC name of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-cyano-3-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate (CID 165391834) is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-cyano-3-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate.

What is the SMILES notation for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-cyano-3-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-cyano-3-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate is COC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1ccc(C#N)c(F)c1.

What is the InChIKey of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-cyano-3-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?

The InChIKey is VAPZZVDNCONWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O5SSi/c1-41-32(38)27-19-29(25-12-14-35-31-26(25)13-15-37(31)43(39,40)24-8-6-5-7-9-24)36(21-42-16-17-44(2,3)4)30(27)22-10-11-23(20-34)28(33)18-22/h5-15,18-19H,16-17,21H2,1-4H3.

What are the key properties of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-cyano-3-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?

methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-cyano-3-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate has a molecular weight of 630.77 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-cyano-3-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 165391834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).