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

C22H35F3N6O2Si — CID 67385946

IUPAC1-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
SMILESC[Si](C)(C)CCOCn1ccc2nc(NC(=O)NCCC3CCCN(CC(F)(F)F)C3)cnc21
InChIInChI=1S/C22H35F3N6O2Si/c1-34(2,3)12-11-33-16-31-10-7-18-20(31)27-13-19(28-18)29-21(32)26-8-6-17-5-4-9-30(14-17)15-22(23,24)25/h7,10,13,17H,4-6,8-9,11-12,14-16H2,1-3H3,(H2,26,28,29,32)
InChIKeyLRCIIUQFMATCTF-UHFFFAOYSA-N
MW500.64 g/mol
LogP4.53
Rot. Bonds10

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

1-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (PubChem CID 67385946) has the molecular formula C22H35F3N6O2Si and a molecular weight of 500.64 g/mol. Its IUPAC name is 1-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.

Molecular Properties

Compound Name1-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
PubChem CID67385946
Molecular FormulaC22H35F3N6O2Si
Molecular Weight500.64 g/mol
Exact Mass500.25
IUPAC Name1-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
SMILESC[Si](C)(C)CCOCn1ccc2nc(NC(=O)NCCC3CCCN(CC(F)(F)F)C3)cnc21
InChIInChI=1S/C22H35F3N6O2Si/c1-34(2,3)12-11-33-16-31-10-7-18-20(31)27-13-19(28-18)29-21(32)26-8-6-17-5-4-9-30(14-17)15-22(23,24)25/h7,10,13,17H,4-6,8-9,11-12,14-16H2,1-3H3,(H2,26,28,29,32)
InChIKeyLRCIIUQFMATCTF-UHFFFAOYSA-N
XLogP4.53
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.53
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-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The IUPAC name of 1-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (CID 67385946) is 1-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.
What is the SMILES notation for 1-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The canonical SMILES for 1-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is C[Si](C)(C)CCOCn1ccc2nc(NC(=O)NCCC3CCCN(CC(F)(F)F)C3)cnc21.
What is the InChIKey of 1-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The InChIKey is LRCIIUQFMATCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3N6O2Si/c1-34(2,3)12-11-33-16-31-10-7-18-20(31)27-13-19(28-18)29-21(32)26-8-6-17-5-4-9-30(14-17)15-22(23,24)25/h7,10,13,17H,4-6,8-9,11-12,14-16H2,1-3H3,(H2,26,28,29,32).
What are the key properties of 1-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
1-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea has a molecular weight of 500.64 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is sourced from PubChem (CID 67385946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).