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

C17H14F3N3O2S — CID 57334745

IUPAC6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C17H14F3N3O2S/c18-17(19,20)14-5-1-2-6-15(14)26(24,25)13-8-9-23(11-13)16-7-3-4-12(10-21)22-16/h1-7,13H,8-9,11H2/t13-/m0/s1
InChIKeyZVCWEEOZDQVHGO-ZDUSSCGKSA-N
MW381.38 g/mol
LogP3.02
Rot. Bonds3

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

6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile (PubChem CID 57334745) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is 6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile
PubChem CID57334745
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC Name6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C17H14F3N3O2S/c18-17(19,20)14-5-1-2-6-15(14)26(24,25)13-8-9-23(11-13)16-7-3-4-12(10-21)22-16/h1-7,13H,8-9,11H2/t13-/m0/s1
InChIKeyZVCWEEOZDQVHGO-ZDUSSCGKSA-N
XLogP3.02
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile (CID 57334745) is 6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile is N#Cc1cccc(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]pyridine-2-carbonitrile?
The InChIKey is ZVCWEEOZDQVHGO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H14F3N3O2S/c18-17(19,20)14-5-1-2-6-15(14)26(24,25)13-8-9-23(11-13)16-7-3-4-12(10-21)22-16/h1-7,13H,8-9,11H2/t13-/m0/s1.
What are the key properties of 6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile?
6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 381.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 57334745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).