3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile

C16H13F3N4O4S — CID 90636782

IUPAC3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1OC1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C16H13F3N4O4S/c17-16(18,19)27-11-1-3-13(4-2-11)28(24,25)23-8-5-12(10-23)26-15-14(9-20)21-6-7-22-15/h1-4,6-7,12H,5,8,10H2
InChIKeyOSVQOJTZNWOPSN-UHFFFAOYSA-N
MW414.37 g/mol
LogP2.09
Rot. Bonds5

About 3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile

3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 90636782) has the molecular formula C16H13F3N4O4S and a molecular weight of 414.37 g/mol. Its IUPAC name is 3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID90636782
Molecular FormulaC16H13F3N4O4S
Molecular Weight414.37 g/mol
Exact Mass414.06
IUPAC Name3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1OC1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C16H13F3N4O4S/c17-16(18,19)27-11-1-3-13(4-2-11)28(24,25)23-8-5-12(10-23)26-15-14(9-20)21-6-7-22-15/h1-4,6-7,12H,5,8,10H2
InChIKeyOSVQOJTZNWOPSN-UHFFFAOYSA-N
XLogP2.09
TPSA105.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile (CID 90636782) is 3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile is N#Cc1nccnc1OC1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of 3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is OSVQOJTZNWOPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O4S/c17-16(18,19)27-11-1-3-13(4-2-11)28(24,25)23-8-5-12(10-23)26-15-14(9-20)21-6-7-22-15/h1-4,6-7,12H,5,8,10H2.
What are the key properties of 3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 414.37 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 90636782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).