3-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

C12H13F3N4O3S — CID 100756346

IUPAC3-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1O[C@H]1CCN(S(=O)(=O)CCC(F)(F)F)C1
InChIInChI=1S/C12H13F3N4O3S/c13-12(14,15)2-6-23(20,21)19-5-1-9(8-19)22-11-10(7-16)17-3-4-18-11/h3-4,9H,1-2,5-6,8H2/t9-/m0/s1
InChIKeyHNZKZIBHZFCDGD-VIFPVBQESA-N
MW350.32 g/mol
LogP1.08
Rot. Bonds5

About 3-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

3-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 100756346) has the molecular formula C12H13F3N4O3S and a molecular weight of 350.32 g/mol. Its IUPAC name is 3-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID100756346
Molecular FormulaC12H13F3N4O3S
Molecular Weight350.32 g/mol
Exact Mass350.07
IUPAC Name3-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1O[C@H]1CCN(S(=O)(=O)CCC(F)(F)F)C1
InChIInChI=1S/C12H13F3N4O3S/c13-12(14,15)2-6-23(20,21)19-5-1-9(8-19)22-11-10(7-16)17-3-4-18-11/h3-4,9H,1-2,5-6,8H2/t9-/m0/s1
InChIKeyHNZKZIBHZFCDGD-VIFPVBQESA-N
XLogP1.08
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (CID 100756346) is 3-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is N#Cc1nccnc1O[C@H]1CCN(S(=O)(=O)CCC(F)(F)F)C1.
What is the InChIKey of 3-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is HNZKZIBHZFCDGD-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13F3N4O3S/c13-12(14,15)2-6-23(20,21)19-5-1-9(8-19)22-11-10(7-16)17-3-4-18-11/h3-4,9H,1-2,5-6,8H2/t9-/m0/s1.
What are the key properties of 3-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
3-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 350.32 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 100756346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).