4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]pyridine-3-carboxylic acid

C18H14F3N3O4S — CID 90988500

IUPAC4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]pyridine-3-carboxylic acid
SMILESCc1c(O)n(-c2ccc(SC(F)(F)F)cc2)c(=O)n1Cc1ccncc1C(=O)O
InChIInChI=1S/C18H14F3N3O4S/c1-10-15(25)24(12-2-4-13(5-3-12)29-18(19,20)21)17(28)23(10)9-11-6-7-22-8-14(11)16(26)27/h2-8,25H,9H2,1H3,(H,26,27)
InChIKeyWKASTZZLRNBVEZ-UHFFFAOYSA-N
MW425.39 g/mol
LogP3.41
Rot. Bonds5

About 4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]pyridine-3-carboxylic acid

4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 90988500) has the molecular formula C18H14F3N3O4S and a molecular weight of 425.39 g/mol. Its IUPAC name is 4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]pyridine-3-carboxylic acid
PubChem CID90988500
Molecular FormulaC18H14F3N3O4S
Molecular Weight425.39 g/mol
Exact Mass425.07
IUPAC Name4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]pyridine-3-carboxylic acid
SMILESCc1c(O)n(-c2ccc(SC(F)(F)F)cc2)c(=O)n1Cc1ccncc1C(=O)O
InChIInChI=1S/C18H14F3N3O4S/c1-10-15(25)24(12-2-4-13(5-3-12)29-18(19,20)21)17(28)23(10)9-11-6-7-22-8-14(11)16(26)27/h2-8,25H,9H2,1H3,(H,26,27)
InChIKeyWKASTZZLRNBVEZ-UHFFFAOYSA-N
XLogP3.41
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-({2,5-Dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid
CID 2873767
2-({2-[Methyl(phenyl)amino]-2-oxoethyl}thio)nicotinic acid
CID 3238976
4-((5,5-Dimethyl-2,4-dioxo-3-(4-(trifluoromethylthio)phenyl)imidazolidin-1-yl)methyl)picolinic acid
CID 54585335
2-[(1-{4-[(Difluoromethyl)sulfanyl]phenyl}-2,5-dioxopyrrolidin-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 2940149
4-[[5-Methyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 68445473
4-[[5,7-Dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridine-3-carboxylic acid
CID 68446274
4-[[5-Methyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 68447228
4-[[5,5-Dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 68448183
Ethyl 4-[[5-methyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-3-carboxylate
CID 68448328
4-[[5,7-Dioxo-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridine-3-carboxylic acid
CID 68448414
4-[[5-Methyl-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 68448633
Ethyl 4-[[2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-3-carboxylate
CID 68448822

Frequently Asked Questions

What is the IUPAC name of 4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]pyridine-3-carboxylic acid (CID 90988500) is 4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]pyridine-3-carboxylic acid is Cc1c(O)n(-c2ccc(SC(F)(F)F)cc2)c(=O)n1Cc1ccncc1C(=O)O.
What is the InChIKey of 4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is WKASTZZLRNBVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S/c1-10-15(25)24(12-2-4-13(5-3-12)29-18(19,20)21)17(28)23(10)9-11-6-7-22-8-14(11)16(26)27/h2-8,25H,9H2,1H3,(H,26,27).
What are the key properties of 4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]pyridine-3-carboxylic acid?
4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 425.39 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 90988500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).