1-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea

C18H27F3N6O4SSi — CID 67385725

About 1-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea

1-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (PubChem CID 67385725) has the molecular formula C18H27F3N6O4SSi and a molecular weight of 508.60 g/mol. Its IUPAC name is 1-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
• PubChem CID: 67385725
• Molecular Formula: C18H27F3N6O4SSi
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.15
• IUPAC Name: 1-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
• SMILES: C[Si](C)(C)CCOCn1ccc2nc(NC(=O)N[C@@H]3CCN(S(=O)(=O)C(F)(F)F)C3)cnc21
• InChI: InChI=1S/C18H27F3N6O4SSi/c1-33(2,3)9-8-31-12-26-6-5-14-16(26)22-10-15(24-14)25-17(28)23-13-4-7-27(11-13)32(29,30)18(19,20)21/h5-6,10,13H,4,7-9,11-12H2,1-3H3,(H2,23,24,25,28)/t13-/m1/s1
• InChIKey: WVHZGWKHJIFNMQ-CYBMUJFWSA-N
• XLogP: 2.79
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	2.79
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-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?

The IUPAC name of 1-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (CID 67385725) is 1-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.

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

The canonical SMILES for 1-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is C[Si](C)(C)CCOCn1ccc2nc(NC(=O)N[C@@H]3CCN(S(=O)(=O)C(F)(F)F)C3)cnc21.

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

The InChIKey is WVHZGWKHJIFNMQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27F3N6O4SSi/c1-33(2,3)9-8-31-12-26-6-5-14-16(26)22-10-15(24-14)25-17(28)23-13-4-7-27(11-13)32(29,30)18(19,20)21/h5-6,10,13H,4,7-9,11-12H2,1-3H3,(H2,23,24,25,28)/t13-/m1/s1.

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

1-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea has a molecular weight of 508.60 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is sourced from PubChem (CID 67385725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).