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

C22H14F6N4O3S — CID 11562763

IUPAC7-(difluoromethyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C(F)(F)F)c(F)c4)nc23)c1
InChIInChI=1S/C22H14F6N4O3S/c1-36(34,35)13-4-2-3-12(8-13)30-21(33)14-10-29-32-18(19(24)25)9-17(31-20(14)32)11-5-6-15(16(23)7-11)22(26,27)28/h2-10,19H,1H3,(H,30,33)
InChIKeyUIBHVVIAUIBFBP-UHFFFAOYSA-N
MW528.43 g/mol
LogP5.15
Rot. Bonds5

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

7-(difluoromethyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 11562763) has the molecular formula C22H14F6N4O3S and a molecular weight of 528.43 g/mol. Its IUPAC name is 7-(difluoromethyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-(difluoromethyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID11562763
Molecular FormulaC22H14F6N4O3S
Molecular Weight528.43 g/mol
Exact Mass528.07
IUPAC Name7-(difluoromethyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C(F)(F)F)c(F)c4)nc23)c1
InChIInChI=1S/C22H14F6N4O3S/c1-36(34,35)13-4-2-3-12(8-13)30-21(33)14-10-29-32-18(19(24)25)9-17(31-20(14)32)11-5-6-15(16(23)7-11)22(26,27)28/h2-10,19H,1H3,(H,30,33)
InChIKeyUIBHVVIAUIBFBP-UHFFFAOYSA-N
XLogP5.15
TPSA93.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.43
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-(difluoromethyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 11562763) is 7-(difluoromethyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-(difluoromethyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-(difluoromethyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CS(=O)(=O)c1cccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C(F)(F)F)c(F)c4)nc23)c1.
What is the InChIKey of 7-(difluoromethyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is UIBHVVIAUIBFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N4O3S/c1-36(34,35)13-4-2-3-12(8-13)30-21(33)14-10-29-32-18(19(24)25)9-17(31-20(14)32)11-5-6-15(16(23)7-11)22(26,27)28/h2-10,19H,1H3,(H,30,33).
What are the key properties of 7-(difluoromethyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-(difluoromethyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 528.43 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 11562763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).