4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[(1S)-1-cyclohexylethyl]-2-fluorobenzamide

C35H45FN8O2Si — CID 71208088

About 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[(1S)-1-cyclohexylethyl]-2-fluorobenzamide

4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[(1S)-1-cyclohexylethyl]-2-fluorobenzamide (PubChem CID 71208088) has the molecular formula C35H45FN8O2Si and a molecular weight of 656.88 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[(1S)-1-cyclohexylethyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[(1S)-1-cyclohexylethyl]-2-fluorobenzamide
• PubChem CID: 71208088
• Molecular Formula: C35H45FN8O2Si
• Molecular Weight: 656.88 g/mol
• Exact Mass: 656.34
• IUPAC Name: 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[(1S)-1-cyclohexylethyl]-2-fluorobenzamide
• SMILES: C[C@H](NC(=O)c1ccc(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)cc1F)C1CCCCC1
• InChI: InChI=1S/C35H45FN8O2Si/c1-25(26-8-6-5-7-9-26)41-34(45)29-11-10-28(18-31(29)36)43-21-35(22-43,13-14-37)44-20-27(19-40-44)32-30-12-15-42(33(30)39-23-38-32)24-46-16-17-47(2,3)4/h10-12,15,18-20,23,25-26H,5-9,13,16-17,21-22,24H2,1-4H3,(H,41,45)/t25-/m0/s1
• InChIKey: ZVKBQHRKLIQMMJ-VWLOTQADSA-N
• XLogP: 6.57
• TPSA: 113.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.88
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[(1S)-1-cyclohexylethyl]-2-fluorobenzamide?

The IUPAC name of 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[(1S)-1-cyclohexylethyl]-2-fluorobenzamide (CID 71208088) is 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[(1S)-1-cyclohexylethyl]-2-fluorobenzamide.

What is the SMILES notation for 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[(1S)-1-cyclohexylethyl]-2-fluorobenzamide?

The canonical SMILES for 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[(1S)-1-cyclohexylethyl]-2-fluorobenzamide is C[C@H](NC(=O)c1ccc(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)cc1F)C1CCCCC1.

What is the InChIKey of 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[(1S)-1-cyclohexylethyl]-2-fluorobenzamide?

The InChIKey is ZVKBQHRKLIQMMJ-VWLOTQADSA-N. The full InChI is InChI=1S/C35H45FN8O2Si/c1-25(26-8-6-5-7-9-26)41-34(45)29-11-10-28(18-31(29)36)43-21-35(22-43,13-14-37)44-20-27(19-40-44)32-30-12-15-42(33(30)39-23-38-32)24-46-16-17-47(2,3)4/h10-12,15,18-20,23,25-26H,5-9,13,16-17,21-22,24H2,1-4H3,(H,41,45)/t25-/m0/s1.

What are the key properties of 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[(1S)-1-cyclohexylethyl]-2-fluorobenzamide?

4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[(1S)-1-cyclohexylethyl]-2-fluorobenzamide has a molecular weight of 656.88 g/mol, XLogP of 6.57, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[(1S)-1-cyclohexylethyl]-2-fluorobenzamide is sourced from PubChem (CID 71208088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).