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

C32H26F3N7O7S2 — CID 66905821

IUPAC3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3-c3ccnn3C3CN(C(=O)O)C3)c(C#N)c2)c(OC)c1
InChIInChI=1S/C32H26F3N7O7S2/c1-47-23-5-3-19(29(13-23)48-2)15-41(30-37-18-39-50-30)51(45,46)24-6-8-27(20(11-24)14-36)49-28-7-4-21(32(33,34)35)12-25(28)26-9-10-38-42(26)22-16-40(17-22)31(43)44/h3-13,18,22H,15-17H2,1-2H3,(H,43,44)
InChIKeyPGCNSASZOGYCJF-UHFFFAOYSA-N
MW741.73 g/mol
LogP6.03
Rot. Bonds11

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

3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid (PubChem CID 66905821) has the molecular formula C32H26F3N7O7S2 and a molecular weight of 741.73 g/mol. Its IUPAC name is 3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid
PubChem CID66905821
Molecular FormulaC32H26F3N7O7S2
Molecular Weight741.73 g/mol
Exact Mass741.13
IUPAC Name3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3-c3ccnn3C3CN(C(=O)O)C3)c(C#N)c2)c(OC)c1
InChIInChI=1S/C32H26F3N7O7S2/c1-47-23-5-3-19(29(13-23)48-2)15-41(30-37-18-39-50-30)51(45,46)24-6-8-27(20(11-24)14-36)49-28-7-4-21(32(33,34)35)12-25(28)26-9-10-38-42(26)22-16-40(17-22)31(43)44/h3-13,18,22H,15-17H2,1-2H3,(H,43,44)
InChIKeyPGCNSASZOGYCJF-UHFFFAOYSA-N
XLogP6.03
TPSA173.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.73
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid (CID 66905821) is 3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid is COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3-c3ccnn3C3CN(C(=O)O)C3)c(C#N)c2)c(OC)c1.
What is the InChIKey of 3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid?
The InChIKey is PGCNSASZOGYCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N7O7S2/c1-47-23-5-3-19(29(13-23)48-2)15-41(30-37-18-39-50-30)51(45,46)24-6-8-27(20(11-24)14-36)49-28-7-4-21(32(33,34)35)12-25(28)26-9-10-38-42(26)22-16-40(17-22)31(43)44/h3-13,18,22H,15-17H2,1-2H3,(H,43,44).
What are the key properties of 3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid?
3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid has a molecular weight of 741.73 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid is sourced from PubChem (CID 66905821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).