4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C33H39F4N9O2Si — CID 172779147

About 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 172779147) has the molecular formula C33H39F4N9O2Si and a molecular weight of 697.81 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• PubChem CID: 172779147
• Molecular Formula: C33H39F4N9O2Si
• Molecular Weight: 697.81 g/mol
• Exact Mass: 697.29
• IUPAC Name: 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• SMILES: C[Si](C)(C)CCOCn1ccc2cnc(-c3cnn(C4(CC#N)CN(C5CCN(C(=O)Nc6ccc(F)cc6C(F)(F)F)CC5)C4)c3)nc21
• InChI: InChI=1S/C33H39F4N9O2Si/c1-49(2,3)15-14-48-22-44-11-6-23-17-39-29(42-30(23)44)24-18-40-46(19-24)32(9-10-38)20-45(21-32)26-7-12-43(13-8-26)31(47)41-28-5-4-25(34)16-27(28)33(35,36)37/h4-6,11,16-19,26H,7-9,12-15,20-22H2,1-3H3,(H,41,47)
• InChIKey: OACCQVNLQQGROH-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 117.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.81
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-2-yl]pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide?

The IUPAC name of 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 172779147) is 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide is C[Si](C)(C)CCOCn1ccc2cnc(-c3cnn(C4(CC#N)CN(C5CCN(C(=O)Nc6ccc(F)cc6C(F)(F)F)CC5)C4)c3)nc21.

What is the InChIKey of 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide?

The InChIKey is OACCQVNLQQGROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F4N9O2Si/c1-49(2,3)15-14-48-22-44-11-6-23-17-39-29(42-30(23)44)24-18-40-46(19-24)32(9-10-38)20-45(21-32)26-7-12-43(13-8-26)31(47)41-28-5-4-25(34)16-27(28)33(35,36)37/h4-6,11,16-19,26H,7-9,12-15,20-22H2,1-3H3,(H,41,47).

What are the key properties of 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide?

4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 697.81 g/mol, XLogP of 6.39, 10 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-2-yl]pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 172779147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).