[5-cyano-2-(3-hydroxy-3-methylazetidin-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl] trifluoromethanesulfonate

C19H25F3N4O5SSi — CID 171614917

About [5-cyano-2-(3-hydroxy-3-methylazetidin-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl] trifluoromethanesulfonate

[5-cyano-2-(3-hydroxy-3-methylazetidin-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl] trifluoromethanesulfonate (PubChem CID 171614917) has the molecular formula C19H25F3N4O5SSi and a molecular weight of 506.58 g/mol. Its IUPAC name is [5-cyano-2-(3-hydroxy-3-methylazetidin-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [5-cyano-2-(3-hydroxy-3-methylazetidin-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl] trifluoromethanesulfonate
• PubChem CID: 171614917
• Molecular Formula: C19H25F3N4O5SSi
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.13
• IUPAC Name: [5-cyano-2-(3-hydroxy-3-methylazetidin-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl] trifluoromethanesulfonate
• SMILES: CC1(O)CN(c2cc3c(OS(=O)(=O)C(F)(F)F)c(C#N)cnc3n2COCC[Si](C)(C)C)C1
• InChI: InChI=1S/C19H25F3N4O5SSi/c1-18(27)10-25(11-18)15-7-14-16(31-32(28,29)19(20,21)22)13(8-23)9-24-17(14)26(15)12-30-5-6-33(2,3)4/h7,9,27H,5-6,10-12H2,1-4H3
• InChIKey: CNKDVMHMRGKRJS-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 117.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-cyano-2-(3-hydroxy-3-methylazetidin-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl] trifluoromethanesulfonate?

The IUPAC name of [5-cyano-2-(3-hydroxy-3-methylazetidin-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl] trifluoromethanesulfonate (CID 171614917) is [5-cyano-2-(3-hydroxy-3-methylazetidin-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl] trifluoromethanesulfonate.

What is the SMILES notation for [5-cyano-2-(3-hydroxy-3-methylazetidin-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl] trifluoromethanesulfonate?

The canonical SMILES for [5-cyano-2-(3-hydroxy-3-methylazetidin-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl] trifluoromethanesulfonate is CC1(O)CN(c2cc3c(OS(=O)(=O)C(F)(F)F)c(C#N)cnc3n2COCC[Si](C)(C)C)C1.

What is the InChIKey of [5-cyano-2-(3-hydroxy-3-methylazetidin-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl] trifluoromethanesulfonate?

The InChIKey is CNKDVMHMRGKRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O5SSi/c1-18(27)10-25(11-18)15-7-14-16(31-32(28,29)19(20,21)22)13(8-23)9-24-17(14)26(15)12-30-5-6-33(2,3)4/h7,9,27H,5-6,10-12H2,1-4H3.

What are the key properties of [5-cyano-2-(3-hydroxy-3-methylazetidin-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl] trifluoromethanesulfonate?

[5-cyano-2-(3-hydroxy-3-methylazetidin-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl] trifluoromethanesulfonate has a molecular weight of 506.58 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-cyano-2-(3-hydroxy-3-methylazetidin-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 171614917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).