1-[[4-[3-[2-ethylsulfanyl-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid

C26H27F3N4O3S — CID 177060441

IUPAC1-[[4-[3-[2-ethylsulfanyl-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCCSc1cc(C(F)(F)F)ccc1Nc1nccn(-c2cc(C)c(CN3CC(C(=O)O)C3)c(C)c2)c1=O
InChIInChI=1S/C26H27F3N4O3S/c1-4-37-22-11-18(26(27,28)29)5-6-21(22)31-23-24(34)33(8-7-30-23)19-9-15(2)20(16(3)10-19)14-32-12-17(13-32)25(35)36/h5-11,17H,4,12-14H2,1-3H3,(H,30,31)(H,35,36)
InChIKeyQMCFOPZKJVNKGC-UHFFFAOYSA-N
MW532.59 g/mol
LogP5.24
Rot. Bonds8

About 1-[[4-[3-[2-ethylsulfanyl-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[3-[2-ethylsulfanyl-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 177060441) has the molecular formula C26H27F3N4O3S and a molecular weight of 532.59 g/mol. Its IUPAC name is 1-[[4-[3-[2-ethylsulfanyl-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-[2-ethylsulfanyl-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid
PubChem CID177060441
Molecular FormulaC26H27F3N4O3S
Molecular Weight532.59 g/mol
Exact Mass532.18
IUPAC Name1-[[4-[3-[2-ethylsulfanyl-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCCSc1cc(C(F)(F)F)ccc1Nc1nccn(-c2cc(C)c(CN3CC(C(=O)O)C3)c(C)c2)c1=O
InChIInChI=1S/C26H27F3N4O3S/c1-4-37-22-11-18(26(27,28)29)5-6-21(22)31-23-24(34)33(8-7-30-23)19-9-15(2)20(16(3)10-19)14-32-12-17(13-32)25(35)36/h5-11,17H,4,12-14H2,1-3H3,(H,30,31)(H,35,36)
InChIKeyQMCFOPZKJVNKGC-UHFFFAOYSA-N
XLogP5.24
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[4-[3-[2-(difluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid
CID 177060480
1-[[2,6-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930184
1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118331444
3-[6-[3-[2-fluoro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]pyridazin-3-yl]propanoic acid
CID 177060478
3-[6-[3-[2-chloro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid
CID 177060756
1-[2-[4-(trifluoromethyl)phenyl]propyl]azetidine-3-carboxylic acid
CID 122046781
3-[2-fluoro-4-(trifluoromethyl)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]pyrazin-2-one
CID 177060378
ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate
CID 91876377
1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930273
2-ethylsulfanyl-N-(5-methyl-2-pyridinyl)-4-(trifluoromethyl)benzamide
CID 118535345
1-[[2,3-dimethyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176931022
1-[3-methyl-5-[2-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 126644743

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[2-ethylsulfanyl-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[3-[2-ethylsulfanyl-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid (CID 177060441) is 1-[[4-[3-[2-ethylsulfanyl-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[3-[2-ethylsulfanyl-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[3-[2-ethylsulfanyl-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid is CCSc1cc(C(F)(F)F)ccc1Nc1nccn(-c2cc(C)c(CN3CC(C(=O)O)C3)c(C)c2)c1=O.
What is the InChIKey of 1-[[4-[3-[2-ethylsulfanyl-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is QMCFOPZKJVNKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3S/c1-4-37-22-11-18(26(27,28)29)5-6-21(22)31-23-24(34)33(8-7-30-23)19-9-15(2)20(16(3)10-19)14-32-12-17(13-32)25(35)36/h5-11,17H,4,12-14H2,1-3H3,(H,30,31)(H,35,36).
What are the key properties of 1-[[4-[3-[2-ethylsulfanyl-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[3-[2-ethylsulfanyl-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 532.59 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[2-ethylsulfanyl-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 177060441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).