2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid

C17H13F3N4O4S — CID 67496500

IUPAC2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid
SMILESN#Cc1ncc(C(=O)O)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C17H13F3N4O4S/c18-17(19,20)12-3-1-2-4-13(12)29(27,28)10-5-6-24(9-10)15-11(16(25)26)8-22-14(7-21)23-15/h1-4,8,10H,5-6,9H2,(H,25,26)/t10-/m0/s1
InChIKeyIWNWLKUFDIMDFU-JTQLQIEISA-N
MW426.38 g/mol
LogP2.12
Rot. Bonds4

About 2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid

2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 67496500) has the molecular formula C17H13F3N4O4S and a molecular weight of 426.38 g/mol. Its IUPAC name is 2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID67496500
Molecular FormulaC17H13F3N4O4S
Molecular Weight426.38 g/mol
Exact Mass426.06
IUPAC Name2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid
SMILESN#Cc1ncc(C(=O)O)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C17H13F3N4O4S/c18-17(19,20)12-3-1-2-4-13(12)29(27,28)10-5-6-24(9-10)15-11(16(25)26)8-22-14(7-21)23-15/h1-4,8,10H,5-6,9H2,(H,25,26)/t10-/m0/s1
InChIKeyIWNWLKUFDIMDFU-JTQLQIEISA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid (CID 67496500) is 2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid is N#Cc1ncc(C(=O)O)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of 2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is IWNWLKUFDIMDFU-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13F3N4O4S/c18-17(19,20)12-3-1-2-4-13(12)29(27,28)10-5-6-24(9-10)15-11(16(25)26)8-22-14(7-21)23-15/h1-4,8,10H,5-6,9H2,(H,25,26)/t10-/m0/s1.
What are the key properties of 2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 426.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 67496500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).