1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea

C21H33F3N6O2Si — CID 67385709

IUPAC1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
SMILESC[Si](C)(C)CCOCn1ccc2nc(NC(=O)NCC3CCN(CC(F)(F)F)CC3)cnc21
InChIInChI=1S/C21H33F3N6O2Si/c1-33(2,3)11-10-32-15-30-9-6-17-19(30)25-13-18(27-17)28-20(31)26-12-16-4-7-29(8-5-16)14-21(22,23)24/h6,9,13,16H,4-5,7-8,10-12,14-15H2,1-3H3,(H2,26,27,28,31)
InChIKeyWPHLZIZHRWRTBS-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.14
Rot. Bonds9

About 1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea

1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (PubChem CID 67385709) 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-4-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.

Molecular Properties

Compound Name1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
PubChem CID67385709
Molecular FormulaC21H33F3N6O2Si
Molecular Weight486.62 g/mol
Exact Mass486.24
IUPAC Name1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
SMILESC[Si](C)(C)CCOCn1ccc2nc(NC(=O)NCC3CCN(CC(F)(F)F)CC3)cnc21
InChIInChI=1S/C21H33F3N6O2Si/c1-33(2,3)11-10-32-15-30-9-6-17-19(30)25-13-18(27-17)28-20(31)26-12-16-4-7-29(8-5-16)14-21(22,23)24/h6,9,13,16H,4-5,7-8,10-12,14-15H2,1-3H3,(H2,26,27,28,31)
InChIKeyWPHLZIZHRWRTBS-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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Related Compounds

1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea
CID 46235942
1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]urea
CID 46236113
2-[[2-(3-Fluoropyrazin-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane
CID 58177356
2-[[2-(3-Fluoropyrazin-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-dimethyl-(2,2,7,7-tetramethylazepan-4-yl)silane
CID 58177408
3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]propan-1-one
CID 58557393
(3,3-difluoroazetidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 58557516
4,4,4-trifluoro-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]butan-1-one
CID 58558106
(3,3-difluoropyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 58558137
1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
CID 59363353
1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]urea
CID 59363377
1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]urea
CID 59363398
1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]urea
CID 59363411

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,2,2-trifluoroethyl)piperidin-4-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-4-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (CID 67385709) is 1-[[1-(2,2,2-trifluoroethyl)piperidin-4-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-4-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-4-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is C[Si](C)(C)CCOCn1ccc2nc(NC(=O)NCC3CCN(CC(F)(F)F)CC3)cnc21.
What is the InChIKey of 1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The InChIKey is WPHLZIZHRWRTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N6O2Si/c1-33(2,3)11-10-32-15-30-9-6-17-19(30)25-13-18(27-17)28-20(31)26-12-16-4-7-29(8-5-16)14-21(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-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
1-[[1-(2,2,2-trifluoroethyl)piperidin-4-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-4-yl]methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is sourced from PubChem (CID 67385709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).