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

C20H31F3N6O2Si — CID 67385703

IUPAC1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
SMILESC[Si](C)(C)CCOCn1ccc2nc(NC(=O)NC3CCCN(CC(F)(F)F)C3)cnc21
InChIInChI=1S/C20H31F3N6O2Si/c1-32(2,3)10-9-31-14-29-8-6-16-18(29)24-11-17(26-16)27-19(30)25-15-5-4-7-28(12-15)13-20(21,22)23/h6,8,11,15H,4-5,7,9-10,12-14H2,1-3H3,(H2,25,26,27,30)
InChIKeyRONZRPZAAAEITG-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.89
Rot. Bonds8

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

1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (PubChem CID 67385703) has the molecular formula C20H31F3N6O2Si and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.

Molecular Properties

Compound Name1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
PubChem CID67385703
Molecular FormulaC20H31F3N6O2Si
Molecular Weight472.59 g/mol
Exact Mass472.22
IUPAC Name1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
SMILESC[Si](C)(C)CCOCn1ccc2nc(NC(=O)NC3CCCN(CC(F)(F)F)C3)cnc21
InChIInChI=1S/C20H31F3N6O2Si/c1-32(2,3)10-9-31-14-29-8-6-16-18(29)24-11-17(26-16)27-19(30)25-15-5-4-7-28(12-15)13-20(21,22)23/h6,8,11,15H,4-5,7,9-10,12-14H2,1-3H3,(H2,25,26,27,30)
InChIKeyRONZRPZAAAEITG-UHFFFAOYSA-N
XLogP3.89
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.89
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-(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
N-(3-methoxypropyl)-4-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]piperazine-1-carboxamide
CID 50831502
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-[2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl]urea
CID 59363351
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-3-yl]-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]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (CID 67385703) is 1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-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]-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]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is C[Si](C)(C)CCOCn1ccc2nc(NC(=O)NC3CCCN(CC(F)(F)F)C3)cnc21.
What is the InChIKey of 1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The InChIKey is RONZRPZAAAEITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N6O2Si/c1-32(2,3)10-9-31-14-29-8-6-16-18(29)24-11-17(26-16)27-19(30)25-15-5-4-7-28(12-15)13-20(21,22)23/h6,8,11,15H,4-5,7,9-10,12-14H2,1-3H3,(H2,25,26,27,30).
What are the key properties of 1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea has a molecular weight of 472.59 g/mol, XLogP of 3.89, 8 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]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is sourced from PubChem (CID 67385703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).