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

C18H14ClF3N4O5S — CID 67496109

IUPAC4-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid
SMILESN#Cc1ncc(C(=O)O)c(N2CCC(S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)C2)n1
InChIInChI=1S/C18H14ClF3N4O5S/c19-13-5-10(31-9-18(20,21)22)1-2-14(13)32(29,30)11-3-4-26(8-11)16-12(17(27)28)7-24-15(6-23)25-16/h1-2,5,7,11H,3-4,8-9H2,(H,27,28)
InChIKeyMVOOZLJEZBQVKC-UHFFFAOYSA-N
MW490.85 g/mol
LogP2.69
Rot. Bonds6

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

4-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid (PubChem CID 67496109) has the molecular formula C18H14ClF3N4O5S and a molecular weight of 490.85 g/mol. Its IUPAC name is 4-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid
PubChem CID67496109
Molecular FormulaC18H14ClF3N4O5S
Molecular Weight490.85 g/mol
Exact Mass490.03
IUPAC Name4-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid
SMILESN#Cc1ncc(C(=O)O)c(N2CCC(S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)C2)n1
InChIInChI=1S/C18H14ClF3N4O5S/c19-13-5-10(31-9-18(20,21)22)1-2-14(13)32(29,30)11-3-4-26(8-11)16-12(17(27)28)7-24-15(6-23)25-16/h1-2,5,7,11H,3-4,8-9H2,(H,27,28)
InChIKeyMVOOZLJEZBQVKC-UHFFFAOYSA-N
XLogP2.69
TPSA133.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.85
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 76514311
2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 76514442
[2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl] N-[1-(4-fluorophenyl)cyclopropyl]carbamate
CID 90370650
(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 86762437
(4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 66771156
(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxamide
CID 66770858
4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335345
(2R,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid
CID 68503101
(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-2-carboxamide
CID 59543652
4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile
CID 90378535
4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)-N-(1-methylcyclopropyl)cyclopentane-1-carboxamide
CID 91452702
4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carbonitrile
CID 57335915

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid?
The IUPAC name of 4-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid (CID 67496109) is 4-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid is N#Cc1ncc(C(=O)O)c(N2CCC(S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)C2)n1.
What is the InChIKey of 4-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid?
The InChIKey is MVOOZLJEZBQVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O5S/c19-13-5-10(31-9-18(20,21)22)1-2-14(13)32(29,30)11-3-4-26(8-11)16-12(17(27)28)7-24-15(6-23)25-16/h1-2,5,7,11H,3-4,8-9H2,(H,27,28).
What are the key properties of 4-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid?
4-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid has a molecular weight of 490.85 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid is sourced from PubChem (CID 67496109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).