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

C21H33F3N6O2Si — CID 67386002

IUPAC1-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
SMILESC[Si](C)(C)CCOCn1ccc2nc(NC(=O)NCC3CCCN(CC(F)(F)F)C3)cnc21
InChIInChI=1S/C21H33F3N6O2Si/c1-33(2,3)10-9-32-15-30-8-6-17-19(30)25-12-18(27-17)28-20(31)26-11-16-5-4-7-29(13-16)14-21(22,23)24/h6,8,12,16H,4-5,7,9-11,13-15H2,1-3H3,(H2,26,27,28,31)
InChIKeyRGUIOOHJFWCQEW-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.14
Rot. Bonds9

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

1-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (PubChem CID 67386002) has the molecular formula C21H33F3N6O2Si and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.

Molecular Properties

Compound Name1-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
PubChem CID67386002
Molecular FormulaC21H33F3N6O2Si
Molecular Weight486.62 g/mol
Exact Mass486.24
IUPAC Name1-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
SMILESC[Si](C)(C)CCOCn1ccc2nc(NC(=O)NCC3CCCN(CC(F)(F)F)C3)cnc21
InChIInChI=1S/C21H33F3N6O2Si/c1-33(2,3)10-9-32-15-30-8-6-17-19(30)25-12-18(27-17)28-20(31)26-11-16-5-4-7-29(13-16)14-21(22,23)24/h6,8,12,16H,4-5,7,9-11,13-15H2,1-3H3,(H2,26,27,28,31)
InChIKeyRGUIOOHJFWCQEW-UHFFFAOYSA-N
XLogP4.14
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The IUPAC name of 1-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (CID 67386002) is 1-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.
What is the SMILES notation for 1-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The canonical SMILES for 1-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is C[Si](C)(C)CCOCn1ccc2nc(NC(=O)NCC3CCCN(CC(F)(F)F)C3)cnc21.
What is the InChIKey of 1-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The InChIKey is RGUIOOHJFWCQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N6O2Si/c1-33(2,3)10-9-32-15-30-8-6-17-19(30)25-12-18(27-17)28-20(31)26-11-16-5-4-7-29(13-16)14-21(22,23)24/h6,8,12,16H,4-5,7,9-11,13-15H2,1-3H3,(H2,26,27,28,31).
What are the key properties of 1-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
1-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea has a molecular weight of 486.62 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is sourced from PubChem (CID 67386002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).