3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylic acid

C20H27FN6O3Si — CID 66824273

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

3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylic acid (PubChem CID 66824273) has the molecular formula C20H27FN6O3Si and a molecular weight of 446.56 g/mol. Its IUPAC name is 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylic acid
• PubChem CID: 66824273
• Molecular Formula: C20H27FN6O3Si
• Molecular Weight: 446.56 g/mol
• Exact Mass: 446.19
• IUPAC Name: 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylic acid
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CF)CN(C(=O)O)C4)c3)ncnc21
• InChI: InChI=1S/C20H27FN6O3Si/c1-31(2,3)7-6-30-14-25-5-4-16-17(22-13-23-18(16)25)15-8-24-27(9-15)20(10-21)11-26(12-20)19(28)29/h4-5,8-9,13H,6-7,10-12,14H2,1-3H3,(H,28,29)
• InChIKey: JKLFVULKTOMWKO-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 98.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.56
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylic acid?

The IUPAC name of 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylic acid (CID 66824273) is 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylic acid.

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

The canonical SMILES for 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylic acid is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CF)CN(C(=O)O)C4)c3)ncnc21.

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

The InChIKey is JKLFVULKTOMWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O3Si/c1-31(2,3)7-6-30-14-25-5-4-16-17(22-13-23-18(16)25)15-8-24-27(9-15)20(10-21)11-26(12-20)19(28)29/h4-5,8-9,13H,6-7,10-12,14H2,1-3H3,(H,28,29).

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

3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylic acid has a molecular weight of 446.56 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylic acid is sourced from PubChem (CID 66824273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).