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

C17H13F3N4O4S — CID 57335641

IUPAC(2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESN#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=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)/t10-,12-/m0/s1
InChIKeyMWSBPCDGSIWMOI-JQWIXIFHSA-N
MW426.38 g/mol
LogP1.87
Rot. Bonds4

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

(2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 57335641) has the molecular formula C17H13F3N4O4S and a molecular weight of 426.38 g/mol. Its IUPAC name is (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID57335641
Molecular FormulaC17H13F3N4O4S
Molecular Weight426.38 g/mol
Exact Mass426.06
IUPAC Name(2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESN#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=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)/t10-,12-/m0/s1
InChIKeyMWSBPCDGSIWMOI-JQWIXIFHSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 57335641) is (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is N#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)O)n1.
What is the InChIKey of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is MWSBPCDGSIWMOI-JQWIXIFHSA-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)/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S,4S)-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 (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57335641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).