6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile

C16H13F3N4O2S — CID 57334293

IUPAC6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1cncc(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C16H13F3N4O2S/c17-16(18,19)13-3-1-2-4-14(13)26(24,25)12-5-6-23(10-12)15-9-21-8-11(7-20)22-15/h1-4,8-9,12H,5-6,10H2/t12-/m0/s1
InChIKeyRXZIQJOIPHZQLP-LBPRGKRZSA-N
MW382.37 g/mol
LogP2.42
Rot. Bonds3

About 6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile

6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile (PubChem CID 57334293) has the molecular formula C16H13F3N4O2S and a molecular weight of 382.37 g/mol. Its IUPAC name is 6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
PubChem CID57334293
Molecular FormulaC16H13F3N4O2S
Molecular Weight382.37 g/mol
Exact Mass382.07
IUPAC Name6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1cncc(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C16H13F3N4O2S/c17-16(18,19)13-3-1-2-4-14(13)26(24,25)12-5-6-23(10-12)15-9-21-8-11(7-20)22-15/h1-4,8-9,12H,5-6,10H2/t12-/m0/s1
InChIKeyRXZIQJOIPHZQLP-LBPRGKRZSA-N
XLogP2.42
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile (CID 57334293) is 6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile is N#Cc1cncc(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of 6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is RXZIQJOIPHZQLP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H13F3N4O2S/c17-16(18,19)13-3-1-2-4-14(13)26(24,25)12-5-6-23(10-12)15-9-21-8-11(7-20)22-15/h1-4,8-9,12H,5-6,10H2/t12-/m0/s1.
What are the key properties of 6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile?
6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 382.37 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 57334293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).