3-[(3S)-1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile

C14H16N6O3S — CID 100756359

IUPAC3-[(3S)-1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCc1nc(S(=O)(=O)N2CC[C@H](Oc3nccnc3C#N)C2)cn1C
InChIInChI=1S/C14H16N6O3S/c1-10-18-13(9-19(10)2)24(21,22)20-6-3-11(8-20)23-14-12(7-15)16-4-5-17-14/h4-5,9,11H,3,6,8H2,1-2H3/t11-/m0/s1
InChIKeySTBFMYVKRNWHHB-NSHDSACASA-N
MW348.39 g/mol
LogP0.23
Rot. Bonds4

About 3-[(3S)-1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile

3-[(3S)-1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 100756359) has the molecular formula C14H16N6O3S and a molecular weight of 348.39 g/mol. Its IUPAC name is 3-[(3S)-1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3S)-1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID100756359
Molecular FormulaC14H16N6O3S
Molecular Weight348.39 g/mol
Exact Mass348.10
IUPAC Name3-[(3S)-1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCc1nc(S(=O)(=O)N2CC[C@H](Oc3nccnc3C#N)C2)cn1C
InChIInChI=1S/C14H16N6O3S/c1-10-18-13(9-19(10)2)24(21,22)20-6-3-11(8-20)23-14-12(7-15)16-4-5-17-14/h4-5,9,11H,3,6,8H2,1-2H3/t11-/m0/s1
InChIKeySTBFMYVKRNWHHB-NSHDSACASA-N
XLogP0.23
TPSA114.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrazine-2-carbonitrile
CID 91628103
3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100653433
3-(1-methylsulfonylpyrrolidin-3-yl)oxypyrazine-2-carbonitrile
CID 91626857
3-(1-cyclopropylsulfonylpyrrolidin-3-yl)oxypyrazine-2-carbonitrile
CID 91626871
3-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636786
3-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636771
3-[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100756332
N-[4-[3-(3-cyanopyrazin-2-yl)oxypyrrolidin-1-yl]sulfonyl-3-methylphenyl]acetamide
CID 90636815
3-(1-propan-2-ylsulfonylpiperidin-3-yl)oxypyrazine-2-carbonitrile
CID 91628098
2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 122258223
4-(3-bromopyrrolidin-1-yl)sulfonyl-1,2-dimethylimidazole
CID 80667755
3-[(3R)-1-cyclohexylsulfonylpiperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100653359

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[(3S)-1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile (CID 100756359) is 3-[(3S)-1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(3S)-1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[(3S)-1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile is Cc1nc(S(=O)(=O)N2CC[C@H](Oc3nccnc3C#N)C2)cn1C.
What is the InChIKey of 3-[(3S)-1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is STBFMYVKRNWHHB-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N6O3S/c1-10-18-13(9-19(10)2)24(21,22)20-6-3-11(8-20)23-14-12(7-15)16-4-5-17-14/h4-5,9,11H,3,6,8H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-[(3S)-1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
3-[(3S)-1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 348.39 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 100756359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).