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

C28H19F6N5O3S — CID 11512848

IUPACN-[3-(benzylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)NCc2ccccc2)c1)c1cnn2c(C(F)(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C28H19F6N5O3S/c29-27(30,31)19-11-9-18(10-12-19)23-14-24(28(32,33)34)39-25(38-23)22(16-35-39)26(40)37-20-7-4-8-21(13-20)43(41,42)36-15-17-5-2-1-3-6-17/h1-14,16,36H,15H2,(H,37,40)
InChIKeyOAFBSQQAXMMTFG-UHFFFAOYSA-N
MW619.55 g/mol
LogP6.16
Rot. Bonds7

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

N-[3-(benzylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 11512848) has the molecular formula C28H19F6N5O3S and a molecular weight of 619.55 g/mol. Its IUPAC name is N-[3-(benzylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(benzylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID11512848
Molecular FormulaC28H19F6N5O3S
Molecular Weight619.55 g/mol
Exact Mass619.11
IUPAC NameN-[3-(benzylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)NCc2ccccc2)c1)c1cnn2c(C(F)(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C28H19F6N5O3S/c29-27(30,31)19-11-9-18(10-12-19)23-14-24(28(32,33)34)39-25(38-23)22(16-35-39)26(40)37-20-7-4-8-21(13-20)43(41,42)36-15-17-5-2-1-3-6-17/h1-14,16,36H,15H2,(H,37,40)
InChIKeyOAFBSQQAXMMTFG-UHFFFAOYSA-N
XLogP6.16
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.55
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(benzylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 11512848) is N-[3-(benzylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(benzylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(benzylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cccc(S(=O)(=O)NCc2ccccc2)c1)c1cnn2c(C(F)(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12.
What is the InChIKey of N-[3-(benzylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OAFBSQQAXMMTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F6N5O3S/c29-27(30,31)19-11-9-18(10-12-19)23-14-24(28(32,33)34)39-25(38-23)22(16-35-39)26(40)37-20-7-4-8-21(13-20)43(41,42)36-15-17-5-2-1-3-6-17/h1-14,16,36H,15H2,(H,37,40).
What are the key properties of N-[3-(benzylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(benzylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 619.55 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylsulfamoyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 11512848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).