1-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea

C21H31F3N6O3Si — CID 67385971

About 1-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea

1-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (PubChem CID 67385971) has the molecular formula C21H31F3N6O3Si and a molecular weight of 500.60 g/mol. Its IUPAC name is 1-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.

Molecular Properties

• Compound Name: 1-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
• PubChem CID: 67385971
• Molecular Formula: C21H31F3N6O3Si
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.22
• IUPAC Name: 1-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
• SMILES: C[Si](C)(C)CCOCn1ccc2nc(NC(=O)NC3CCCN(C(=O)CC(F)(F)F)C3)cnc21
• InChI: InChI=1S/C21H31F3N6O3Si/c1-34(2,3)10-9-33-14-30-8-6-16-19(30)25-12-17(27-16)28-20(32)26-15-5-4-7-29(13-15)18(31)11-21(22,23)24/h6,8,12,15H,4-5,7,9-11,13-14H2,1-3H3,(H2,26,27,28,32)
• InChIKey: ISLWJVZJDADEBA-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(3,3,3-trifluoropropanoyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?

The IUPAC name of 1-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (CID 67385971) is 1-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.

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

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

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

The InChIKey is ISLWJVZJDADEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N6O3Si/c1-34(2,3)10-9-33-14-30-8-6-16-19(30)25-12-17(27-16)28-20(32)26-15-5-4-7-29(13-15)18(31)11-21(22,23)24/h6,8,12,15H,4-5,7,9-11,13-14H2,1-3H3,(H2,26,27,28,32).

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

1-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea has a molecular weight of 500.60 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is sourced from PubChem (CID 67385971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).