tert-butyl 3-[4-[5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]-3-(fluoromethyl)azetidine-1-carboxylate

C26H35FN6O3Si — CID 140923781

About tert-butyl 3-[4-[5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]-3-(fluoromethyl)azetidine-1-carboxylate

tert-butyl 3-[4-[5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]-3-(fluoromethyl)azetidine-1-carboxylate (PubChem CID 140923781) has the molecular formula C26H35FN6O3Si and a molecular weight of 526.69 g/mol. Its IUPAC name is tert-butyl 3-[4-[5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]-3-(fluoromethyl)azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]-3-(fluoromethyl)azetidine-1-carboxylate
• PubChem CID: 140923781
• Molecular Formula: C26H35FN6O3Si
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.25
• IUPAC Name: tert-butyl 3-[4-[5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]-3-(fluoromethyl)azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CF)(n2cc(-c3c(C#N)cnc4c3ccn4COCC[Si](C)(C)C)cn2)C1
• InChI: InChI=1S/C26H35FN6O3Si/c1-25(2,3)36-24(34)32-16-26(15-27,17-32)33-14-20(13-30-33)22-19(11-28)12-29-23-21(22)7-8-31(23)18-35-9-10-37(4,5)6/h7-8,12-14H,9-10,15-18H2,1-6H3
• InChIKey: LVLYZRHHKNVXQY-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 98.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]-3-(fluoromethyl)azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]-3-(fluoromethyl)azetidine-1-carboxylate (CID 140923781) is tert-butyl 3-[4-[5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]-3-(fluoromethyl)azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]-3-(fluoromethyl)azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]-3-(fluoromethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CF)(n2cc(-c3c(C#N)cnc4c3ccn4COCC[Si](C)(C)C)cn2)C1.

What is the InChIKey of tert-butyl 3-[4-[5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]-3-(fluoromethyl)azetidine-1-carboxylate?

The InChIKey is LVLYZRHHKNVXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O3Si/c1-25(2,3)36-24(34)32-16-26(15-27,17-32)33-14-20(13-30-33)22-19(11-28)12-29-23-21(22)7-8-31(23)18-35-9-10-37(4,5)6/h7-8,12-14H,9-10,15-18H2,1-6H3.

What are the key properties of tert-butyl 3-[4-[5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]-3-(fluoromethyl)azetidine-1-carboxylate?

tert-butyl 3-[4-[5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]-3-(fluoromethyl)azetidine-1-carboxylate has a molecular weight of 526.69 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]-3-(fluoromethyl)azetidine-1-carboxylate is sourced from PubChem (CID 140923781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).