1-[1-(1-cyclopropyl-2,2,2-trifluoroethyl)sulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea

C23H35F3N6O4SSi — CID 67386073

About 1-[1-(1-cyclopropyl-2,2,2-trifluoroethyl)sulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea

1-[1-(1-cyclopropyl-2,2,2-trifluoroethyl)sulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (PubChem CID 67386073) has the molecular formula C23H35F3N6O4SSi and a molecular weight of 576.72 g/mol. Its IUPAC name is 1-[1-(1-cyclopropyl-2,2,2-trifluoroethyl)sulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.

Molecular Properties

• Compound Name: 1-[1-(1-cyclopropyl-2,2,2-trifluoroethyl)sulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
• PubChem CID: 67386073
• Molecular Formula: C23H35F3N6O4SSi
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.22
• IUPAC Name: 1-[1-(1-cyclopropyl-2,2,2-trifluoroethyl)sulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
• SMILES: C[Si](C)(C)CCOCn1ccc2nc(NC(=O)NC3CCCN(S(=O)(=O)C(C4CC4)C(F)(F)F)C3)cnc21
• InChI: InChI=1S/C23H35F3N6O4SSi/c1-38(2,3)12-11-36-15-31-10-8-18-21(31)27-13-19(29-18)30-22(33)28-17-5-4-9-32(14-17)37(34,35)20(16-6-7-16)23(24,25)26/h8,10,13,16-17,20H,4-7,9,11-12,14-15H2,1-3H3,(H2,28,29,30,33)
• InChIKey: HDKGUMJVZFKPLH-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 1-[1-(1-cyclopropyl-2,2,2-trifluoroethyl)sulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?

The IUPAC name of 1-[1-(1-cyclopropyl-2,2,2-trifluoroethyl)sulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (CID 67386073) is 1-[1-(1-cyclopropyl-2,2,2-trifluoroethyl)sulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.

What is the SMILES notation for 1-[1-(1-cyclopropyl-2,2,2-trifluoroethyl)sulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?

The canonical SMILES for 1-[1-(1-cyclopropyl-2,2,2-trifluoroethyl)sulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is C[Si](C)(C)CCOCn1ccc2nc(NC(=O)NC3CCCN(S(=O)(=O)C(C4CC4)C(F)(F)F)C3)cnc21.

What is the InChIKey of 1-[1-(1-cyclopropyl-2,2,2-trifluoroethyl)sulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?

The InChIKey is HDKGUMJVZFKPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3N6O4SSi/c1-38(2,3)12-11-36-15-31-10-8-18-21(31)27-13-19(29-18)30-22(33)28-17-5-4-9-32(14-17)37(34,35)20(16-6-7-16)23(24,25)26/h8,10,13,16-17,20H,4-7,9,11-12,14-15H2,1-3H3,(H2,28,29,30,33).

What are the key properties of 1-[1-(1-cyclopropyl-2,2,2-trifluoroethyl)sulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?

1-[1-(1-cyclopropyl-2,2,2-trifluoroethyl)sulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea has a molecular weight of 576.72 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1-cyclopropyl-2,2,2-trifluoroethyl)sulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is sourced from PubChem (CID 67386073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).