N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H20F6N6O3S — CID 11635923

IUPACN-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)NCCc2ccncc2)c1)c1cnn2c(C(F)(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C28H20F6N6O3S/c29-27(30,31)19-6-4-18(5-7-19)23-15-24(28(32,33)34)40-25(39-23)22(16-36-40)26(41)38-20-2-1-3-21(14-20)44(42,43)37-13-10-17-8-11-35-12-9-17/h1-9,11-12,14-16,37H,10,13H2,(H,38,41)
InChIKeyGJQPSHRAEPGBDH-UHFFFAOYSA-N
MW634.56 g/mol
LogP5.60
Rot. Bonds8

About N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 11635923) has the molecular formula C28H20F6N6O3S and a molecular weight of 634.56 g/mol. Its IUPAC name is N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID11635923
Molecular FormulaC28H20F6N6O3S
Molecular Weight634.56 g/mol
Exact Mass634.12
IUPAC NameN-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)NCCc2ccncc2)c1)c1cnn2c(C(F)(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C28H20F6N6O3S/c29-27(30,31)19-6-4-18(5-7-19)23-15-24(28(32,33)34)40-25(39-23)22(16-36-40)26(41)38-20-2-1-3-21(14-20)44(42,43)37-13-10-17-8-11-35-12-9-17/h1-9,11-12,14-16,37H,10,13H2,(H,38,41)
InChIKeyGJQPSHRAEPGBDH-UHFFFAOYSA-N
XLogP5.60
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.56
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 11635923) is N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cccc(S(=O)(=O)NCCc2ccncc2)c1)c1cnn2c(C(F)(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12.
What is the InChIKey of N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GJQPSHRAEPGBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6N6O3S/c29-27(30,31)19-6-4-18(5-7-19)23-15-24(28(32,33)34)40-25(39-23)22(16-36-40)26(41)38-20-2-1-3-21(14-20)44(42,43)37-13-10-17-8-11-35-12-9-17/h1-9,11-12,14-16,37H,10,13H2,(H,38,41).
What are the key properties of N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 634.56 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 11635923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).