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

C21H33F3N6O2Si — CID 67385801

IUPAC1-(3,3,3-trifluoro-1-piperidin-2-ylpropyl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
SMILESC[Si](C)(C)CCOCn1ccc2nc(NC(=O)NC(CC(F)(F)F)C3CCCCN3)cnc21
InChIInChI=1S/C21H33F3N6O2Si/c1-33(2,3)11-10-32-14-30-9-7-16-19(30)26-13-18(27-16)29-20(31)28-17(12-21(22,23)24)15-6-4-5-8-25-15/h7,9,13,15,17,25H,4-6,8,10-12,14H2,1-3H3,(H2,27,28,29,31)
InChIKeyNXGTXCKJYGJVCO-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.33
Rot. Bonds9

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

1-(3,3,3-trifluoro-1-piperidin-2-ylpropyl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (PubChem CID 67385801) has the molecular formula C21H33F3N6O2Si and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-(3,3,3-trifluoro-1-piperidin-2-ylpropyl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.

Molecular Properties

Compound Name1-(3,3,3-trifluoro-1-piperidin-2-ylpropyl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
PubChem CID67385801
Molecular FormulaC21H33F3N6O2Si
Molecular Weight486.62 g/mol
Exact Mass486.24
IUPAC Name1-(3,3,3-trifluoro-1-piperidin-2-ylpropyl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
SMILESC[Si](C)(C)CCOCn1ccc2nc(NC(=O)NC(CC(F)(F)F)C3CCCCN3)cnc21
InChIInChI=1S/C21H33F3N6O2Si/c1-33(2,3)11-10-32-14-30-9-7-16-19(30)26-13-18(27-16)29-20(31)28-17(12-21(22,23)24)15-6-4-5-8-25-15/h7,9,13,15,17,25H,4-6,8,10-12,14H2,1-3H3,(H2,27,28,29,31)
InChIKeyNXGTXCKJYGJVCO-UHFFFAOYSA-N
XLogP4.33
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.33
H-Bond Donors ≤ 53
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-(1-acetylpiperidin-4-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46234405
1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea
CID 46235942
1-(1-acetylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46236112
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
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
1-(1-Trifluoromethanesulfonyl-piperidin-3-yl)-3-[5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-urea
CID 67385308
1-[1-(3,3,3-Trifluoropropylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
CID 67385489
1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-(3,3,3-trifluoro-1-piperidin-3-ylpropyl)urea
CID 67385491
1-[1-(2,2,2-Trifluoro-ethanesulfonyl)-piperidin-3-yl]-3-[5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-urea
CID 67385508

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoro-1-piperidin-2-ylpropyl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The IUPAC name of 1-(3,3,3-trifluoro-1-piperidin-2-ylpropyl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (CID 67385801) is 1-(3,3,3-trifluoro-1-piperidin-2-ylpropyl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.
What is the SMILES notation for 1-(3,3,3-trifluoro-1-piperidin-2-ylpropyl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The canonical SMILES for 1-(3,3,3-trifluoro-1-piperidin-2-ylpropyl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is C[Si](C)(C)CCOCn1ccc2nc(NC(=O)NC(CC(F)(F)F)C3CCCCN3)cnc21.
What is the InChIKey of 1-(3,3,3-trifluoro-1-piperidin-2-ylpropyl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The InChIKey is NXGTXCKJYGJVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N6O2Si/c1-33(2,3)11-10-32-14-30-9-7-16-19(30)26-13-18(27-16)29-20(31)28-17(12-21(22,23)24)15-6-4-5-8-25-15/h7,9,13,15,17,25H,4-6,8,10-12,14H2,1-3H3,(H2,27,28,29,31).
What are the key properties of 1-(3,3,3-trifluoro-1-piperidin-2-ylpropyl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
1-(3,3,3-trifluoro-1-piperidin-2-ylpropyl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea has a molecular weight of 486.62 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoro-1-piperidin-2-ylpropyl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is sourced from PubChem (CID 67385801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).