N-[3-[3-[4-(dimethylsulfamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

C28H22F3N5O3S — CID 46879961

IUPACN-[3-[3-[4-(dimethylsulfamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1
InChIInChI=1S/C28H22F3N5O3S/c1-35(2)40(38,39)23-11-9-18(10-12-23)24-17-33-36-25(13-14-32-26(24)36)19-5-4-8-22(16-19)34-27(37)20-6-3-7-21(15-20)28(29,30)31/h3-17H,1-2H3,(H,34,37)
InChIKeyRBGUOHBCKRTPMX-UHFFFAOYSA-N
MW565.58 g/mol
LogP5.58
Rot. Bonds6

About N-[3-[3-[4-(dimethylsulfamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[3-[4-(dimethylsulfamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46879961) has the molecular formula C28H22F3N5O3S and a molecular weight of 565.58 g/mol. Its IUPAC name is N-[3-[3-[4-(dimethylsulfamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-[4-(dimethylsulfamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46879961
Molecular FormulaC28H22F3N5O3S
Molecular Weight565.58 g/mol
Exact Mass565.14
IUPAC NameN-[3-[3-[4-(dimethylsulfamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1
InChIInChI=1S/C28H22F3N5O3S/c1-35(2)40(38,39)23-11-9-18(10-12-23)24-17-33-36-25(13-14-32-26(24)36)19-5-4-8-22(16-19)34-27(37)20-6-3-7-21(15-20)28(29,30)31/h3-17H,1-2H3,(H,34,37)
InChIKeyRBGUOHBCKRTPMX-UHFFFAOYSA-N
XLogP5.58
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.58
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(dimethylsulfamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-[4-(dimethylsulfamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46879961) is N-[3-[3-[4-(dimethylsulfamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-[4-(dimethylsulfamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-[4-(dimethylsulfamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is CN(C)S(=O)(=O)c1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1.
What is the InChIKey of N-[3-[3-[4-(dimethylsulfamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is RBGUOHBCKRTPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O3S/c1-35(2)40(38,39)23-11-9-18(10-12-23)24-17-33-36-25(13-14-32-26(24)36)19-5-4-8-22(16-19)34-27(37)20-6-3-7-21(15-20)28(29,30)31/h3-17H,1-2H3,(H,34,37).
What are the key properties of N-[3-[3-[4-(dimethylsulfamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[3-[4-(dimethylsulfamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 565.58 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(dimethylsulfamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46879961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).