4-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid

C16H12ClFN4O4S — CID 67495308

IUPAC4-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid
SMILESN#Cc1ncc(C(=O)O)c(N2CCC(S(=O)(=O)c3ccc(F)cc3Cl)C2)n1
InChIInChI=1S/C16H12ClFN4O4S/c17-12-5-9(18)1-2-13(12)27(25,26)10-3-4-22(8-10)15-11(16(23)24)7-20-14(6-19)21-15/h1-2,5,7,10H,3-4,8H2,(H,23,24)
InChIKeyROYKKNVGZMPHSP-UHFFFAOYSA-N
MW410.81 g/mol
LogP1.89
Rot. Bonds4

About 4-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid

4-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid (PubChem CID 67495308) has the molecular formula C16H12ClFN4O4S and a molecular weight of 410.81 g/mol. Its IUPAC name is 4-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid
PubChem CID67495308
Molecular FormulaC16H12ClFN4O4S
Molecular Weight410.81 g/mol
Exact Mass410.03
IUPAC Name4-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid
SMILESN#Cc1ncc(C(=O)O)c(N2CCC(S(=O)(=O)c3ccc(F)cc3Cl)C2)n1
InChIInChI=1S/C16H12ClFN4O4S/c17-12-5-9(18)1-2-13(12)27(25,26)10-3-4-22(8-10)15-11(16(23)24)7-20-14(6-19)21-15/h1-2,5,7,10H,3-4,8H2,(H,23,24)
InChIKeyROYKKNVGZMPHSP-UHFFFAOYSA-N
XLogP1.89
TPSA124.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.81
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid?
The IUPAC name of 4-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid (CID 67495308) is 4-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid is N#Cc1ncc(C(=O)O)c(N2CCC(S(=O)(=O)c3ccc(F)cc3Cl)C2)n1.
What is the InChIKey of 4-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid?
The InChIKey is ROYKKNVGZMPHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O4S/c17-12-5-9(18)1-2-13(12)27(25,26)10-3-4-22(8-10)15-11(16(23)24)7-20-14(6-19)21-15/h1-2,5,7,10H,3-4,8H2,(H,23,24).
What are the key properties of 4-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid?
4-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid has a molecular weight of 410.81 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid is sourced from PubChem (CID 67495308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).