tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate

C24H35FN6O3Si — CID 66824231

About tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 66824231) has the molecular formula C24H35FN6O3Si and a molecular weight of 502.67 g/mol. Its IUPAC name is tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate
• PubChem CID: 66824231
• Molecular Formula: C24H35FN6O3Si
• Molecular Weight: 502.67 g/mol
• Exact Mass: 502.25
• IUPAC Name: tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CF)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)C1
• InChI: InChI=1S/C24H35FN6O3Si/c1-23(2,3)34-22(32)30-14-24(13-25,15-30)31-12-18(11-28-31)20-19-7-8-29(21(19)27-16-26-20)17-33-9-10-35(4,5)6/h7-8,11-12,16H,9-10,13-15,17H2,1-6H3
• InChIKey: MQNHUMHTKGOMIR-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 87.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.67
LogP ≤ 5	4.52
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-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate (CID 66824231) is tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CF)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)C1.

What is the InChIKey of tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate?

The InChIKey is MQNHUMHTKGOMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN6O3Si/c1-23(2,3)34-22(32)30-14-24(13-25,15-30)31-12-18(11-28-31)20-19-7-8-29(21(19)27-16-26-20)17-33-9-10-35(4,5)6/h7-8,11-12,16H,9-10,13-15,17H2,1-6H3.

What are the key properties of tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate?

tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 502.67 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 66824231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).