5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazine-2-carboxamide

C29H33F3N10O2Si — CID 71143619

About 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazine-2-carboxamide

5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazine-2-carboxamide (PubChem CID 71143619) has the molecular formula C29H33F3N10O2Si and a molecular weight of 638.73 g/mol. Its IUPAC name is 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazine-2-carboxamide
• PubChem CID: 71143619
• Molecular Formula: C29H33F3N10O2Si
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.25
• IUPAC Name: 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazine-2-carboxamide
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(c5cnc(C(=O)NC6(C(F)(F)F)CC6)cn5)C4)c3)ncnc21
• InChI: InChI=1S/C29H33F3N10O2Si/c1-45(2,3)11-10-44-19-40-9-4-21-24(36-18-37-25(21)40)20-12-38-42(15-20)27(7-8-33)16-41(17-27)23-14-34-22(13-35-23)26(43)39-28(5-6-28)29(30,31)32/h4,9,12-15,18H,5-7,10-11,16-17,19H2,1-3H3,(H,39,43)
• InChIKey: FRFPQHWBJCAWAY-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 139.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazine-2-carboxamide?

The IUPAC name of 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazine-2-carboxamide (CID 71143619) is 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazine-2-carboxamide?

The canonical SMILES for 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazine-2-carboxamide is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(c5cnc(C(=O)NC6(C(F)(F)F)CC6)cn5)C4)c3)ncnc21.

What is the InChIKey of 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazine-2-carboxamide?

The InChIKey is FRFPQHWBJCAWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N10O2Si/c1-45(2,3)11-10-44-19-40-9-4-21-24(36-18-37-25(21)40)20-12-38-42(15-20)27(7-8-33)16-41(17-27)23-14-34-22(13-35-23)26(43)39-28(5-6-28)29(30,31)32/h4,9,12-15,18H,5-7,10-11,16-17,19H2,1-3H3,(H,39,43).

What are the key properties of 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazine-2-carboxamide?

5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazine-2-carboxamide has a molecular weight of 638.73 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyrazine-2-carboxamide is sourced from PubChem (CID 71143619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).