[5-[bis(2-hydroxyethyl)sulfamoyl]-2-chlorothiophen-3-yl]azanide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C23H20ClF5N5O6S2- — CID 159963080

IUPAC[5-[bis(2-hydroxyethyl)sulfamoyl]-2-chlorothiophen-3-yl]azanide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2c(C(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12.[NH-]c1cc(S(=O)(=O)N(CCO)CCO)sc1Cl
InChIInChI=1S/C15H8F5N3O2.C8H12ClN2O4S2/c16-12(17)11-5-10(7-1-3-8(4-2-7)15(18,19)20)22-13-9(14(24)25)6-21-23(11)13;9-8-6(10)5-7(16-8)17(14,15)11(1-3-12)2-4-13/h1-6,12H,(H,24,25);5,10,12-13H,1-4H2/q;-1
InChIKeyODORQYSNYZOQCS-UHFFFAOYSA-N
MW657.02 g/mol
LogP5.11
Rot. Bonds9

About [5-[bis(2-hydroxyethyl)sulfamoyl]-2-chlorothiophen-3-yl]azanide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

[5-[bis(2-hydroxyethyl)sulfamoyl]-2-chlorothiophen-3-yl]azanide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 159963080) has the molecular formula C23H20ClF5N5O6S2- and a molecular weight of 657.02 g/mol. Its IUPAC name is [5-[bis(2-hydroxyethyl)sulfamoyl]-2-chlorothiophen-3-yl]azanide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name[5-[bis(2-hydroxyethyl)sulfamoyl]-2-chlorothiophen-3-yl]azanide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID159963080
Molecular FormulaC23H20ClF5N5O6S2-
Molecular Weight657.02 g/mol
Exact Mass656.05
IUPAC Name[5-[bis(2-hydroxyethyl)sulfamoyl]-2-chlorothiophen-3-yl]azanide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2c(C(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12.[NH-]c1cc(S(=O)(=O)N(CCO)CCO)sc1Cl
InChIInChI=1S/C15H8F5N3O2.C8H12ClN2O4S2/c16-12(17)11-5-10(7-1-3-8(4-2-7)15(18,19)20)22-13-9(14(24)25)6-21-23(11)13;9-8-6(10)5-7(16-8)17(14,15)11(1-3-12)2-4-13/h1-6,12H,(H,24,25);5,10,12-13H,1-4H2/q;-1
InChIKeyODORQYSNYZOQCS-UHFFFAOYSA-N
XLogP5.11
TPSA169.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.02
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-[bis(2-hydroxyethyl)sulfamoyl]-2-chlorothiophen-3-yl]azanide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of [5-[bis(2-hydroxyethyl)sulfamoyl]-2-chlorothiophen-3-yl]azanide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 159963080) is [5-[bis(2-hydroxyethyl)sulfamoyl]-2-chlorothiophen-3-yl]azanide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for [5-[bis(2-hydroxyethyl)sulfamoyl]-2-chlorothiophen-3-yl]azanide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for [5-[bis(2-hydroxyethyl)sulfamoyl]-2-chlorothiophen-3-yl]azanide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is O=C(O)c1cnn2c(C(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12.[NH-]c1cc(S(=O)(=O)N(CCO)CCO)sc1Cl.
What is the InChIKey of [5-[bis(2-hydroxyethyl)sulfamoyl]-2-chlorothiophen-3-yl]azanide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is ODORQYSNYZOQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F5N3O2.C8H12ClN2O4S2/c16-12(17)11-5-10(7-1-3-8(4-2-7)15(18,19)20)22-13-9(14(24)25)6-21-23(11)13;9-8-6(10)5-7(16-8)17(14,15)11(1-3-12)2-4-13/h1-6,12H,(H,24,25);5,10,12-13H,1-4H2/q;-1.
What are the key properties of [5-[bis(2-hydroxyethyl)sulfamoyl]-2-chlorothiophen-3-yl]azanide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
[5-[bis(2-hydroxyethyl)sulfamoyl]-2-chlorothiophen-3-yl]azanide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 657.02 g/mol, XLogP of 5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[bis(2-hydroxyethyl)sulfamoyl]-2-chlorothiophen-3-yl]azanide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 159963080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).