2-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile

C16H13F3N4O2S — CID 57334292

IUPAC2-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(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)12-6-8-23(10-12)15-21-7-5-11(9-20)22-15/h1-5,7,12H,6,8,10H2/t12-/m0/s1
InChIKeyCGDJUSLEUWJABA-LBPRGKRZSA-N
MW382.37 g/mol
LogP2.42
Rot. Bonds3

About 2-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile

2-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 57334292) has the molecular formula C16H13F3N4O2S and a molecular weight of 382.37 g/mol. Its IUPAC name is 2-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
PubChem CID57334292
Molecular FormulaC16H13F3N4O2S
Molecular Weight382.37 g/mol
Exact Mass382.07
IUPAC Name2-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(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)12-6-8-23(10-12)15-21-7-5-11(9-20)22-15/h1-5,7,12H,6,8,10H2/t12-/m0/s1
InChIKeyCGDJUSLEUWJABA-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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Related Compounds

4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335345
5-fluoro-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335349
4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carbonitrile
CID 57335915
5-methyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335916
4-(trifluoromethyl)-6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335917
5-(benzylthio)-1-(5-(methylsulfonyl)pyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 44408238
1-(5-Methylsulfonyl-2-pyridinyl)-5-phenyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 44438683
3-(Difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)-5-phenylpyrazole-4-carbonitrile
CID 44438684
6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 57334293
(S)-2-(3-(2-chloro-4-fluorophenylsulfonyl)pyrrolidin-1-yl)pyrimidine-4-carbonitrile
CID 57334444
6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile
CID 57334745
5-(trifluoromethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335348

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile (CID 57334292) is 2-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile is N#Cc1ccnc(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of 2-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?
The InChIKey is CGDJUSLEUWJABA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H13F3N4O2S/c17-16(18,19)13-3-1-2-4-14(13)26(24,25)12-6-8-23(10-12)15-21-7-5-11(9-20)22-15/h1-5,7,12H,6,8,10H2/t12-/m0/s1.
What are the key properties of 2-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?
2-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-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 2-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 57334292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).