3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid

C37H29ClF4N6O7S2 — CID 66653732

IUPAC3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid
SMILESCOc1ccc(CN(c2nncs2)S(=O)(=O)c2cc(Cl)c(Oc3ccc(-c4ccc(C(F)(F)F)cc4)cc3-c3ccnn3C3CN(C(=O)O)C3)cc2F)c(OC)c1
InChIInChI=1S/C37H29ClF4N6O7S2/c1-53-26-9-5-23(32(14-26)54-2)17-47(35-45-43-20-56-35)57(51,52)34-15-28(38)33(16-29(34)39)55-31-10-6-22(21-3-7-24(8-4-21)37(40,41)42)13-27(31)30-11-12-44-48(30)25-18-46(19-25)36(49)50/h3-16,20,25H,17-19H2,1-2H3,(H,49,50)
InChIKeyLRZLWEINBGAJSI-UHFFFAOYSA-N
MW845.25 g/mol
LogP8.62
Rot. Bonds12

About 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid

3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid (PubChem CID 66653732) has the molecular formula C37H29ClF4N6O7S2 and a molecular weight of 845.25 g/mol. Its IUPAC name is 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid
PubChem CID66653732
Molecular FormulaC37H29ClF4N6O7S2
Molecular Weight845.25 g/mol
Exact Mass844.12
IUPAC Name3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid
SMILESCOc1ccc(CN(c2nncs2)S(=O)(=O)c2cc(Cl)c(Oc3ccc(-c4ccc(C(F)(F)F)cc4)cc3-c3ccnn3C3CN(C(=O)O)C3)cc2F)c(OC)c1
InChIInChI=1S/C37H29ClF4N6O7S2/c1-53-26-9-5-23(32(14-26)54-2)17-47(35-45-43-20-56-35)57(51,52)34-15-28(38)33(16-29(34)39)55-31-10-6-22(21-3-7-24(8-4-21)37(40,41)42)13-27(31)30-11-12-44-48(30)25-18-46(19-25)36(49)50/h3-16,20,25H,17-19H2,1-2H3,(H,49,50)
InChIKeyLRZLWEINBGAJSI-UHFFFAOYSA-N
XLogP8.62
TPSA149.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.25
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylate
CID 58042295
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-pyridazin-4-yl-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide
CID 58042347
5-chloro-4-[4-chloro-5-(2-fluorophenyl)-2-pyridazin-4-ylphenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 58042249
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-[2-(trifluoromethyl)phenyl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 58042265
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 58042261
5-chloro-2-fluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 71716311
3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-methoxy-5-(trifluoromethyl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 118342769
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118121088
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429706
2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid
CID 156703283
4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid
CID 68535595
5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 56601583

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid (CID 66653732) is 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid is COc1ccc(CN(c2nncs2)S(=O)(=O)c2cc(Cl)c(Oc3ccc(-c4ccc(C(F)(F)F)cc4)cc3-c3ccnn3C3CN(C(=O)O)C3)cc2F)c(OC)c1.
What is the InChIKey of 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid?
The InChIKey is LRZLWEINBGAJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29ClF4N6O7S2/c1-53-26-9-5-23(32(14-26)54-2)17-47(35-45-43-20-56-35)57(51,52)34-15-28(38)33(16-29(34)39)55-31-10-6-22(21-3-7-24(8-4-21)37(40,41)42)13-27(31)30-11-12-44-48(30)25-18-46(19-25)36(49)50/h3-16,20,25H,17-19H2,1-2H3,(H,49,50).
What are the key properties of 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid?
3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid has a molecular weight of 845.25 g/mol, XLogP of 8.62, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid is sourced from PubChem (CID 66653732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).