1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

C17H13F3N4O4S — CID 67510627

IUPAC1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESN#Cc1nccc(N2CC(S(=O)(=O)c3ccccc3C(F)(F)F)CC2C(=O)O)n1
InChIInChI=1S/C17H13F3N4O4S/c18-17(19,20)11-3-1-2-4-13(11)29(27,28)10-7-12(16(25)26)24(9-10)15-5-6-22-14(8-21)23-15/h1-6,10,12H,7,9H2,(H,25,26)
InChIKeyMWSBPCDGSIWMOI-UHFFFAOYSA-N
MW426.38 g/mol
LogP1.87
Rot. Bonds4

About 1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 67510627) has the molecular formula C17H13F3N4O4S and a molecular weight of 426.38 g/mol. Its IUPAC name is 1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID67510627
Molecular FormulaC17H13F3N4O4S
Molecular Weight426.38 g/mol
Exact Mass426.06
IUPAC Name1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESN#Cc1nccc(N2CC(S(=O)(=O)c3ccccc3C(F)(F)F)CC2C(=O)O)n1
InChIInChI=1S/C17H13F3N4O4S/c18-17(19,20)11-3-1-2-4-13(11)29(27,28)10-7-12(16(25)26)24(9-10)15-5-6-22-14(8-21)23-15/h1-6,10,12H,7,9H2,(H,25,26)
InChIKeyMWSBPCDGSIWMOI-UHFFFAOYSA-N
XLogP1.87
TPSA124.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335638
(2S,4S)-N-(cyanomethyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335772
4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335345
(2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 87473016
(2S,4S)-N-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 67511626
1-(3-chloro-4-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 66770864
[(2R,4S)-1-pyrimidin-4-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 141328639
(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidine-2-carboxylic acid
CID 67496074
1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 66770611
4-[(3R)-3-(2-bromophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335494
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propyl-4-[2-(trifluoromethyl)phenyl]sulfinylpyrrolidine-2-carboxamide
CID 67511640
(2R,4R)-1-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 66771378

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 67510627) is 1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is N#Cc1nccc(N2CC(S(=O)(=O)c3ccccc3C(F)(F)F)CC2C(=O)O)n1.
What is the InChIKey of 1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is MWSBPCDGSIWMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O4S/c18-17(19,20)11-3-1-2-4-13(11)29(27,28)10-7-12(16(25)26)24(9-10)15-5-6-22-14(8-21)23-15/h1-6,10,12H,7,9H2,(H,25,26).
What are the key properties of 1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 426.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67510627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).