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

C27H18F6N6O3S — CID 87769524

IUPACN-[3-(pyridin-4-ylmethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)NCc2ccncc2)c1)c1cnn2c(C(F)(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C27H18F6N6O3S/c28-26(29,30)18-6-4-17(5-7-18)22-13-23(27(31,32)33)39-24(38-22)21(15-35-39)25(40)37-19-2-1-3-20(12-19)43(41,42)36-14-16-8-10-34-11-9-16/h1-13,15,36H,14H2,(H,37,40)
InChIKeyJISJBHLTUDPTCA-UHFFFAOYSA-N
MW620.54 g/mol
LogP5.56
Rot. Bonds7

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

N-[3-(pyridin-4-ylmethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 87769524) has the molecular formula C27H18F6N6O3S and a molecular weight of 620.54 g/mol. Its IUPAC name is N-[3-(pyridin-4-ylmethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(pyridin-4-ylmethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID87769524
Molecular FormulaC27H18F6N6O3S
Molecular Weight620.54 g/mol
Exact Mass620.11
IUPAC NameN-[3-(pyridin-4-ylmethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)NCc2ccncc2)c1)c1cnn2c(C(F)(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C27H18F6N6O3S/c28-26(29,30)18-6-4-17(5-7-18)22-13-23(27(31,32)33)39-24(38-22)21(15-35-39)25(40)37-19-2-1-3-20(12-19)43(41,42)36-14-16-8-10-34-11-9-16/h1-13,15,36H,14H2,(H,37,40)
InChIKeyJISJBHLTUDPTCA-UHFFFAOYSA-N
XLogP5.56
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.54
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(pyridin-4-ylmethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(pyridin-4-ylmethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 87769524) is N-[3-(pyridin-4-ylmethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(pyridin-4-ylmethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(pyridin-4-ylmethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cccc(S(=O)(=O)NCc2ccncc2)c1)c1cnn2c(C(F)(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12.
What is the InChIKey of N-[3-(pyridin-4-ylmethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JISJBHLTUDPTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F6N6O3S/c28-26(29,30)18-6-4-17(5-7-18)22-13-23(27(31,32)33)39-24(38-22)21(15-35-39)25(40)37-19-2-1-3-20(12-19)43(41,42)36-14-16-8-10-34-11-9-16/h1-13,15,36H,14H2,(H,37,40).
What are the key properties of N-[3-(pyridin-4-ylmethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(pyridin-4-ylmethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 620.54 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(pyridin-4-ylmethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 87769524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).