3-[1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile

C17H17FN4O4S — CID 90636805

IUPAC3-[1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCCOc1ccc(S(=O)(=O)N2CCC(Oc3nccnc3C#N)C2)cc1F
InChIInChI=1S/C17H17FN4O4S/c1-2-25-16-4-3-13(9-14(16)18)27(23,24)22-8-5-12(11-22)26-17-15(10-19)20-6-7-21-17/h3-4,6-7,9,12H,2,5,8,11H2,1H3
InChIKeyKJIBUOFRRFNZEO-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.73
Rot. Bonds6

About 3-[1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile

3-[1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 90636805) has the molecular formula C17H17FN4O4S and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-[1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID90636805
Molecular FormulaC17H17FN4O4S
Molecular Weight392.41 g/mol
Exact Mass392.10
IUPAC Name3-[1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCCOc1ccc(S(=O)(=O)N2CCC(Oc3nccnc3C#N)C2)cc1F
InChIInChI=1S/C17H17FN4O4S/c1-2-25-16-4-3-13(9-14(16)18)27(23,24)22-8-5-12(11-22)26-17-15(10-19)20-6-7-21-17/h3-4,6-7,9,12H,2,5,8,11H2,1H3
InChIKeyKJIBUOFRRFNZEO-UHFFFAOYSA-N
XLogP1.73
TPSA105.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile (CID 90636805) is 3-[1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile is CCOc1ccc(S(=O)(=O)N2CCC(Oc3nccnc3C#N)C2)cc1F.
What is the InChIKey of 3-[1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is KJIBUOFRRFNZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O4S/c1-2-25-16-4-3-13(9-14(16)18)27(23,24)22-8-5-12(11-22)26-17-15(10-19)20-6-7-21-17/h3-4,6-7,9,12H,2,5,8,11H2,1H3.
What are the key properties of 3-[1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
3-[1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 392.41 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 90636805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).