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

C27H19F5N6O3S — CID 11714158

IUPAC7-(difluoromethyl)-N-[3-(pyridin-3-ylmethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)NCc2cccnc2)c1)c1cnn2c(C(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C27H19F5N6O3S/c28-24(29)23-12-22(17-6-8-18(9-7-17)27(30,31)32)37-25-21(15-34-38(23)25)26(39)36-19-4-1-5-20(11-19)42(40,41)35-14-16-3-2-10-33-13-16/h1-13,15,24,35H,14H2,(H,36,39)
InChIKeyQCIQNOYDRXSASV-UHFFFAOYSA-N
MW602.55 g/mol
LogP5.48
Rot. Bonds8

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

7-(difluoromethyl)-N-[3-(pyridin-3-ylmethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 11714158) has the molecular formula C27H19F5N6O3S and a molecular weight of 602.55 g/mol. Its IUPAC name is 7-(difluoromethyl)-N-[3-(pyridin-3-ylmethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-(difluoromethyl)-N-[3-(pyridin-3-ylmethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID11714158
Molecular FormulaC27H19F5N6O3S
Molecular Weight602.55 g/mol
Exact Mass602.12
IUPAC Name7-(difluoromethyl)-N-[3-(pyridin-3-ylmethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)NCc2cccnc2)c1)c1cnn2c(C(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C27H19F5N6O3S/c28-24(29)23-12-22(17-6-8-18(9-7-17)27(30,31)32)37-25-21(15-34-38(23)25)26(39)36-19-4-1-5-20(11-19)42(40,41)35-14-16-3-2-10-33-13-16/h1-13,15,24,35H,14H2,(H,36,39)
InChIKeyQCIQNOYDRXSASV-UHFFFAOYSA-N
XLogP5.48
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.55
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-N-[3-(pyridin-3-ylmethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-(difluoromethyl)-N-[3-(pyridin-3-ylmethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 11714158) is 7-(difluoromethyl)-N-[3-(pyridin-3-ylmethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-(difluoromethyl)-N-[3-(pyridin-3-ylmethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-(difluoromethyl)-N-[3-(pyridin-3-ylmethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cccc(S(=O)(=O)NCc2cccnc2)c1)c1cnn2c(C(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12.
What is the InChIKey of 7-(difluoromethyl)-N-[3-(pyridin-3-ylmethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QCIQNOYDRXSASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F5N6O3S/c28-24(29)23-12-22(17-6-8-18(9-7-17)27(30,31)32)37-25-21(15-34-38(23)25)26(39)36-19-4-1-5-20(11-19)42(40,41)35-14-16-3-2-10-33-13-16/h1-13,15,24,35H,14H2,(H,36,39).
What are the key properties of 7-(difluoromethyl)-N-[3-(pyridin-3-ylmethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-(difluoromethyl)-N-[3-(pyridin-3-ylmethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 602.55 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-N-[3-(pyridin-3-ylmethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 11714158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).