2-[1-[4-[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C33H41F3N8O2Si — CID 123164652

About 2-[1-[4-[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[4-[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 123164652) has the molecular formula C33H41F3N8O2Si and a molecular weight of 666.83 g/mol. Its IUPAC name is 2-[1-[4-[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[4-[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 123164652
• Molecular Formula: C33H41F3N8O2Si
• Molecular Weight: 666.83 g/mol
• Exact Mass: 666.31
• IUPAC Name: 2-[1-[4-[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: Cc1cc(OC2CCC(N3CC(CC#N)(n4cc(-c5ncnc6c5ccn6COCC[Si](C)(C)C)cn4)C3)CC2)nc(C(F)(F)F)c1
• InChI: InChI=1S/C33H41F3N8O2Si/c1-23-15-28(33(34,35)36)41-29(16-23)46-26-7-5-25(6-8-26)43-19-32(20-43,10-11-37)44-18-24(17-40-44)30-27-9-12-42(31(27)39-21-38-30)22-45-13-14-47(2,3)4/h9,12,15-18,21,25-26H,5-8,10,13-14,19-20,22H2,1-4H3
• InChIKey: UCOXWMSXKJOGGA-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 106.91 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.83
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 2-[1-[4-[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-[4-[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 123164652) is 2-[1-[4-[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-[4-[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-[4-[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is Cc1cc(OC2CCC(N3CC(CC#N)(n4cc(-c5ncnc6c5ccn6COCC[Si](C)(C)C)cn4)C3)CC2)nc(C(F)(F)F)c1.

What is the InChIKey of 2-[1-[4-[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is UCOXWMSXKJOGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N8O2Si/c1-23-15-28(33(34,35)36)41-29(16-23)46-26-7-5-25(6-8-26)43-19-32(20-43,10-11-37)44-18-24(17-40-44)30-27-9-12-42(31(27)39-21-38-30)22-45-13-14-47(2,3)4/h9,12,15-18,21,25-26H,5-8,10,13-14,19-20,22H2,1-4H3.

What are the key properties of 2-[1-[4-[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-[4-[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 666.83 g/mol, XLogP of 6.64, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 123164652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).