N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C28H23F4N5O3S — CID 10650970

IUPACN-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C#N)c2)c(F)c1
InChIInChI=1S/C28H23F4N5O3S/c1-27(2,3)36-41(39,40)24-10-5-4-9-20(24)18-11-12-22(21(29)14-18)34-26(38)23-15-25(28(30,31)32)35-37(23)19-8-6-7-17(13-19)16-33/h4-15,36H,1-3H3,(H,34,38)
InChIKeyYLYTYRLXMNLGEM-UHFFFAOYSA-N
MW585.58 g/mol
LogP5.90
Rot. Bonds6

About N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 10650970) has the molecular formula C28H23F4N5O3S and a molecular weight of 585.58 g/mol. Its IUPAC name is N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID10650970
Molecular FormulaC28H23F4N5O3S
Molecular Weight585.58 g/mol
Exact Mass585.15
IUPAC NameN-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C#N)c2)c(F)c1
InChIInChI=1S/C28H23F4N5O3S/c1-27(2,3)36-41(39,40)24-10-5-4-9-20(24)18-11-12-22(21(29)14-18)34-26(38)23-15-25(28(30,31)32)35-37(23)19-8-6-7-17(13-19)16-33/h4-15,36H,1-3H3,(H,34,38)
InChIKeyYLYTYRLXMNLGEM-UHFFFAOYSA-N
XLogP5.90
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.58
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 9937921
CID 9937921
CID 9869498
CID 9869498
CID 9895762
CID 9895762
CID 9915041
CID 9915041
CID 135530746
CID 135530746
CID 44369271
CID 44369271
CID 10769476
CID 10769476
CID 10790019
CID 10790019
CID 10906426
CID 10906426
CID 11048586
CID 11048586
CID 11049038
CID 11049038
CID 11826875
CID 11826875

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 10650970) is N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C#N)c2)c(F)c1.
What is the InChIKey of N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is YLYTYRLXMNLGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N5O3S/c1-27(2,3)36-41(39,40)24-10-5-4-9-20(24)18-11-12-22(21(29)14-18)34-26(38)23-15-25(28(30,31)32)35-37(23)19-8-6-7-17(13-19)16-33/h4-15,36H,1-3H3,(H,34,38).
What are the key properties of N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 585.58 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 10650970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).