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

C21H33F3N6O4SSi — CID 67385489

IUPAC1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
SMILESC[Si](C)(C)CCOCn1ccc2nc(NC(=O)NC3CCCN(S(=O)(=O)CCC(F)(F)F)C3)cnc21
InChIInChI=1S/C21H33F3N6O4SSi/c1-36(2,3)12-10-34-15-29-9-6-17-19(29)25-13-18(27-17)28-20(31)26-16-5-4-8-30(14-16)35(32,33)11-7-21(22,23)24/h6,9,13,16H,4-5,7-8,10-12,14-15H2,1-3H3,(H2,26,27,28,31)
InChIKeyHBOWJQUQZFPJCZ-UHFFFAOYSA-N
MW550.68 g/mol
LogP3.61
Rot. Bonds10

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

1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (PubChem CID 67385489) has the molecular formula C21H33F3N6O4SSi and a molecular weight of 550.68 g/mol. Its IUPAC name is 1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.

Molecular Properties

Compound Name1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
PubChem CID67385489
Molecular FormulaC21H33F3N6O4SSi
Molecular Weight550.68 g/mol
Exact Mass550.20
IUPAC Name1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
SMILESC[Si](C)(C)CCOCn1ccc2nc(NC(=O)NC3CCCN(S(=O)(=O)CCC(F)(F)F)C3)cnc21
InChIInChI=1S/C21H33F3N6O4SSi/c1-36(2,3)12-10-34-15-29-9-6-17-19(29)25-13-18(27-17)28-20(31)26-16-5-4-8-30(14-16)35(32,33)11-7-21(22,23)24/h6,9,13,16H,4-5,7-8,10-12,14-15H2,1-3H3,(H2,26,27,28,31)
InChIKeyHBOWJQUQZFPJCZ-UHFFFAOYSA-N
XLogP3.61
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The IUPAC name of 1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (CID 67385489) is 1-[1-(3,3,3-trifluoropropylsulfonyl)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-trifluoropropylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The canonical SMILES for 1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-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)CCC(F)(F)F)C3)cnc21.
What is the InChIKey of 1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The InChIKey is HBOWJQUQZFPJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N6O4SSi/c1-36(2,3)12-10-34-15-29-9-6-17-19(29)25-13-18(27-17)28-20(31)26-16-5-4-8-30(14-16)35(32,33)11-7-21(22,23)24/h6,9,13,16H,4-5,7-8,10-12,14-15H2,1-3H3,(H2,26,27,28,31).
What are the key properties of 1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea has a molecular weight of 550.68 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is sourced from PubChem (CID 67385489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).