7-(difluoromethyl)-N-[3-(dimethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H18F5N5O3S — CID 11504811

IUPAC7-(difluoromethyl)-N-[3-(dimethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)c1
InChIInChI=1S/C23H18F5N5O3S/c1-32(2)37(35,36)16-5-3-4-15(10-16)30-22(34)17-12-29-33-19(20(24)25)11-18(31-21(17)33)13-6-8-14(9-7-13)23(26,27)28/h3-12,20H,1-2H3,(H,30,34)
InChIKeyJLLBVCLDJNFADC-UHFFFAOYSA-N
MW539.49 g/mol
LogP4.86
Rot. Bonds6

About 7-(difluoromethyl)-N-[3-(dimethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

7-(difluoromethyl)-N-[3-(dimethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 11504811) has the molecular formula C23H18F5N5O3S and a molecular weight of 539.49 g/mol. Its IUPAC name is 7-(difluoromethyl)-N-[3-(dimethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-(difluoromethyl)-N-[3-(dimethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID11504811
Molecular FormulaC23H18F5N5O3S
Molecular Weight539.49 g/mol
Exact Mass539.11
IUPAC Name7-(difluoromethyl)-N-[3-(dimethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)c1
InChIInChI=1S/C23H18F5N5O3S/c1-32(2)37(35,36)16-5-3-4-15(10-16)30-22(34)17-12-29-33-19(20(24)25)11-18(31-21(17)33)13-6-8-14(9-7-13)23(26,27)28/h3-12,20H,1-2H3,(H,30,34)
InChIKeyJLLBVCLDJNFADC-UHFFFAOYSA-N
XLogP4.86
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-N-[3-(dimethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-(difluoromethyl)-N-[3-(dimethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 11504811) is 7-(difluoromethyl)-N-[3-(dimethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-(difluoromethyl)-N-[3-(dimethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-(difluoromethyl)-N-[3-(dimethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)S(=O)(=O)c1cccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)c1.
What is the InChIKey of 7-(difluoromethyl)-N-[3-(dimethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JLLBVCLDJNFADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N5O3S/c1-32(2)37(35,36)16-5-3-4-15(10-16)30-22(34)17-12-29-33-19(20(24)25)11-18(31-21(17)33)13-6-8-14(9-7-13)23(26,27)28/h3-12,20H,1-2H3,(H,30,34).
What are the key properties of 7-(difluoromethyl)-N-[3-(dimethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-(difluoromethyl)-N-[3-(dimethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 539.49 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-N-[3-(dimethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 11504811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).