4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

C21H17ClF3N7O3S — CID 76514311

IUPAC4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CCC(S(=O)(=O)c3ccc(-n4ccnc4)cc3Cl)C2)n1
InChIInChI=1S/C21H17ClF3N7O3S/c22-16-7-13(32-6-4-27-12-32)1-2-17(16)36(34,35)14-3-5-31(10-14)19-15(9-28-18(8-26)30-19)20(33)29-11-21(23,24)25/h1-2,4,6-7,9,12,14H,3,5,10-11H2,(H,29,33)
InChIKeyBXTQSQJOBBJWIN-UHFFFAOYSA-N
MW539.93 g/mol
LogP2.53
Rot. Bonds6

About 4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (PubChem CID 76514311) has the molecular formula C21H17ClF3N7O3S and a molecular weight of 539.93 g/mol. Its IUPAC name is 4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
PubChem CID76514311
Molecular FormulaC21H17ClF3N7O3S
Molecular Weight539.93 g/mol
Exact Mass539.08
IUPAC Name4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CCC(S(=O)(=O)c3ccc(-n4ccnc4)cc3Cl)C2)n1
InChIInChI=1S/C21H17ClF3N7O3S/c22-16-7-13(32-6-4-27-12-32)1-2-17(16)36(34,35)14-3-5-31(10-14)19-15(9-28-18(8-26)30-19)20(33)29-11-21(23,24)25/h1-2,4,6-7,9,12,14H,3,5,10-11H2,(H,29,33)
InChIKeyBXTQSQJOBBJWIN-UHFFFAOYSA-N
XLogP2.53
TPSA133.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.93
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid
CID 67496109
2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 76514442
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
[2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl] N-[1-(4-fluorophenyl)cyclopropyl]carbamate
CID 90370650
6-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 57334447
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[hydroxy-methyl-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 163582315
4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335345
2-[(3S)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
CID 67495342
2-[3-[2-chloro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
CID 67495345
(2S,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 57335048
(2S,4R)-1-acetyl-4-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 68500218
2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine
CID 141328638

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (CID 76514311) is 4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is N#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CCC(S(=O)(=O)c3ccc(-n4ccnc4)cc3Cl)C2)n1.
What is the InChIKey of 4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The InChIKey is BXTQSQJOBBJWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N7O3S/c22-16-7-13(32-6-4-27-12-32)1-2-17(16)36(34,35)14-3-5-31(10-14)19-15(9-28-18(8-26)30-19)20(33)29-11-21(23,24)25/h1-2,4,6-7,9,12,14H,3,5,10-11H2,(H,29,33).
What are the key properties of 4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide has a molecular weight of 539.93 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 76514311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).