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

C18H27F3N6O4SSi — CID 67385728

IUPAC1-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
SMILESC[Si](C)(C)CCOCn1ccc2nc(NC(=O)NC3CCN(S(=O)(=O)C(F)(F)F)C3)cnc21
InChIInChI=1S/C18H27F3N6O4SSi/c1-33(2,3)9-8-31-12-26-6-5-14-16(26)22-10-15(24-14)25-17(28)23-13-4-7-27(11-13)32(29,30)18(19,20)21/h5-6,10,13H,4,7-9,11-12H2,1-3H3,(H2,23,24,25,28)
InChIKeyWVHZGWKHJIFNMQ-UHFFFAOYSA-N
MW508.60 g/mol
LogP2.79
Rot. Bonds8

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

1-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (PubChem CID 67385728) has the molecular formula C18H27F3N6O4SSi and a molecular weight of 508.60 g/mol. Its IUPAC name is 1-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.

Molecular Properties

Compound Name1-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
PubChem CID67385728
Molecular FormulaC18H27F3N6O4SSi
Molecular Weight508.60 g/mol
Exact Mass508.15
IUPAC Name1-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
SMILESC[Si](C)(C)CCOCn1ccc2nc(NC(=O)NC3CCN(S(=O)(=O)C(F)(F)F)C3)cnc21
InChIInChI=1S/C18H27F3N6O4SSi/c1-33(2,3)9-8-31-12-26-6-5-14-16(26)22-10-15(24-14)25-17(28)23-13-4-7-27(11-13)32(29,30)18(19,20)21/h5-6,10,13H,4,7-9,11-12H2,1-3H3,(H2,23,24,25,28)
InChIKeyWVHZGWKHJIFNMQ-UHFFFAOYSA-N
XLogP2.79
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The IUPAC name of 1-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (CID 67385728) is 1-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.
What is the SMILES notation for 1-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The canonical SMILES for 1-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is C[Si](C)(C)CCOCn1ccc2nc(NC(=O)NC3CCN(S(=O)(=O)C(F)(F)F)C3)cnc21.
What is the InChIKey of 1-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The InChIKey is WVHZGWKHJIFNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N6O4SSi/c1-33(2,3)9-8-31-12-26-6-5-14-16(26)22-10-15(24-14)25-17(28)23-13-4-7-27(11-13)32(29,30)18(19,20)21/h5-6,10,13H,4,7-9,11-12H2,1-3H3,(H2,23,24,25,28).
What are the key properties of 1-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
1-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea has a molecular weight of 508.60 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is sourced from PubChem (CID 67385728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).