2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile

C68H86F6N16O6Si2 — CID 161263786

About 2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile

2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile (PubChem CID 161263786) has the molecular formula C68H86F6N16O6Si2 and a molecular weight of 1393.70 g/mol. Its IUPAC name is 2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
• PubChem CID: 161263786
• Molecular Formula: C68H86F6N16O6Si2
• Molecular Weight: 1393.70 g/mol
• Exact Mass: 1392.64
• IUPAC Name: 2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CC(N5CCC(Oc6cc(CCO)cc(C(F)(F)F)n6)CC5)C4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CC(N5CCC(Oc6cc(CCO)cc(C(F)(F)F)n6)CC5)C4)c3)ncnc21
• InChI: InChI=1S/2C34H43F3N8O3Si/c2*1-49(2,3)15-14-47-23-44-12-6-28-31(39-22-40-32(28)44)25-20-41-45(21-25)33(8-9-38)18-26(19-33)43-10-4-27(5-11-43)48-30-17-24(7-13-46)16-29(42-30)34(35,36)37/h2*6,12,16-17,20-22,26-27,46H,4-5,7-8,10-11,13-15,18-19,23H2,1-3H3
• InChIKey: VCXDPVDNJFKKQT-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 254.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.70
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?

The IUPAC name of 2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile (CID 161263786) is 2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile.

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

The canonical SMILES for 2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CC(N5CCC(Oc6cc(CCO)cc(C(F)(F)F)n6)CC5)C4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CC(N5CCC(Oc6cc(CCO)cc(C(F)(F)F)n6)CC5)C4)c3)ncnc21.

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

The InChIKey is VCXDPVDNJFKKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H43F3N8O3Si/c2*1-49(2,3)15-14-47-23-44-12-6-28-31(39-22-40-32(28)44)25-20-41-45(21-25)33(8-9-38)18-26(19-33)43-10-4-27(5-11-43)48-30-17-24(7-13-46)16-29(42-30)34(35,36)37/h2*6,12,16-17,20-22,26-27,46H,4-5,7-8,10-11,13-15,18-19,23H2,1-3H3.

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

2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile has a molecular weight of 1393.70 g/mol, XLogP of 11.74, 26 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 161263786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).