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

C16H12ClFN4O4S — CID 67495304

IUPAC4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid
SMILESN#Cc1ncc(C(=O)O)c(N2CC[C@H](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)/t10-/m0/s1
InChIKeyROYKKNVGZMPHSP-JTQLQIEISA-N
MW410.81 g/mol
LogP1.89
Rot. Bonds4

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

4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid (PubChem CID 67495304) has the molecular formula C16H12ClFN4O4S and a molecular weight of 410.81 g/mol. Its IUPAC name is 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid
PubChem CID67495304
Molecular FormulaC16H12ClFN4O4S
Molecular Weight410.81 g/mol
Exact Mass410.03
IUPAC Name4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid
SMILESN#Cc1ncc(C(=O)O)c(N2CC[C@H](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)/t10-/m0/s1
InChIKeyROYKKNVGZMPHSP-JTQLQIEISA-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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Related Compounds

2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 57334743
4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 57336211
4-[3-(2-Chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid
CID 67495308
2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 67496500
2-Cyano-4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 67496502
4-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 76514754
2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 87422112
2-Chloro-4-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 87422113
2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 87724612
2-chloro-4-[3-(2-chloro-4-fluorophenyl)sulfinylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 123820798
1-[2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl]-4,4,4-trifluorobutan-1-one
CID 158719665
4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-5-(4,4,4-trifluorobutanoyl)pyrimidine-2-carbonitrile
CID 160445648

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid (CID 67495304) is 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid is N#Cc1ncc(C(=O)O)c(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)n1.
What is the InChIKey of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid?
The InChIKey is ROYKKNVGZMPHSP-JTQLQIEISA-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)/t10-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid?
4-[(3S)-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-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid is sourced from PubChem (CID 67495304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).