3-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile

C16H15FN4O4S — CID 90636806

IUPAC3-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCC(Oc3nccnc3C#N)C2)cc1F
InChIInChI=1S/C16H15FN4O4S/c1-24-15-3-2-12(8-13(15)17)26(22,23)21-7-4-11(10-21)25-16-14(9-18)19-5-6-20-16/h2-3,5-6,8,11H,4,7,10H2,1H3
InChIKeyVQJVFKKULVBKAU-UHFFFAOYSA-N
MW378.39 g/mol
LogP1.34
Rot. Bonds5

About 3-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile

3-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 90636806) has the molecular formula C16H15FN4O4S and a molecular weight of 378.39 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID90636806
Molecular FormulaC16H15FN4O4S
Molecular Weight378.39 g/mol
Exact Mass378.08
IUPAC Name3-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCC(Oc3nccnc3C#N)C2)cc1F
InChIInChI=1S/C16H15FN4O4S/c1-24-15-3-2-12(8-13(15)17)26(22,23)21-7-4-11(10-21)25-16-14(9-18)19-5-6-20-16/h2-3,5-6,8,11H,4,7,10H2,1H3
InChIKeyVQJVFKKULVBKAU-UHFFFAOYSA-N
XLogP1.34
TPSA105.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile (CID 90636806) is 3-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile is COc1ccc(S(=O)(=O)N2CCC(Oc3nccnc3C#N)C2)cc1F.
What is the InChIKey of 3-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is VQJVFKKULVBKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O4S/c1-24-15-3-2-12(8-13(15)17)26(22,23)21-7-4-11(10-21)25-16-14(9-18)19-5-6-20-16/h2-3,5-6,8,11H,4,7,10H2,1H3.
What are the key properties of 3-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
3-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 378.39 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 90636806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).