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

C28H21F5N6O3S — CID 11585315

IUPAC7-(difluoromethyl)-N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)NCCc2ccncc2)c1)c1cnn2c(C(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C28H21F5N6O3S/c29-25(30)24-15-23(18-4-6-19(7-5-18)28(31,32)33)38-26-22(16-35-39(24)26)27(40)37-20-2-1-3-21(14-20)43(41,42)36-13-10-17-8-11-34-12-9-17/h1-9,11-12,14-16,25,36H,10,13H2,(H,37,40)
InChIKeyRKEARLGPXULBNL-UHFFFAOYSA-N
MW616.57 g/mol
LogP5.52
Rot. Bonds9

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

7-(difluoromethyl)-N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 11585315) has the molecular formula C28H21F5N6O3S and a molecular weight of 616.57 g/mol. Its IUPAC name is 7-(difluoromethyl)-N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-(difluoromethyl)-N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID11585315
Molecular FormulaC28H21F5N6O3S
Molecular Weight616.57 g/mol
Exact Mass616.13
IUPAC Name7-(difluoromethyl)-N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)NCCc2ccncc2)c1)c1cnn2c(C(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C28H21F5N6O3S/c29-25(30)24-15-23(18-4-6-19(7-5-18)28(31,32)33)38-26-22(16-35-39(24)26)27(40)37-20-2-1-3-21(14-20)43(41,42)36-13-10-17-8-11-34-12-9-17/h1-9,11-12,14-16,25,36H,10,13H2,(H,37,40)
InChIKeyRKEARLGPXULBNL-UHFFFAOYSA-N
XLogP5.52
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.57
LogP ≤ 55.52
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-(2-pyridin-4-ylethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-(difluoromethyl)-N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 11585315) is 7-(difluoromethyl)-N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-(difluoromethyl)-N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-(difluoromethyl)-N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cccc(S(=O)(=O)NCCc2ccncc2)c1)c1cnn2c(C(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12.
What is the InChIKey of 7-(difluoromethyl)-N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RKEARLGPXULBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F5N6O3S/c29-25(30)24-15-23(18-4-6-19(7-5-18)28(31,32)33)38-26-22(16-35-39(24)26)27(40)37-20-2-1-3-21(14-20)43(41,42)36-13-10-17-8-11-34-12-9-17/h1-9,11-12,14-16,25,36H,10,13H2,(H,37,40).
What are the key properties of 7-(difluoromethyl)-N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-(difluoromethyl)-N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 616.57 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-N-[3-(2-pyridin-4-ylethylsulfamoyl)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 11585315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).