3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide

C23H17ClF4N6O3S — CID 59354015

IUPAC3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide
SMILESCN(C(=O)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1)S(C)(=O)=O
InChIInChI=1S/C23H17ClF4N6O3S/c1-33(38(2,36)37)21(35)14-5-3-4-13(10-14)16-12-29-22(30-15-6-7-18(25)17(24)11-15)31-20(16)34-9-8-19(32-34)23(26,27)28/h3-12H,1-2H3,(H,29,30,31)
InChIKeyFTKGLISCRHKNEN-UHFFFAOYSA-N
MW568.94 g/mol
LogP4.92
Rot. Bonds6

About 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide

3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide (PubChem CID 59354015) has the molecular formula C23H17ClF4N6O3S and a molecular weight of 568.94 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide
PubChem CID59354015
Molecular FormulaC23H17ClF4N6O3S
Molecular Weight568.94 g/mol
Exact Mass568.07
IUPAC Name3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide
SMILESCN(C(=O)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1)S(C)(=O)=O
InChIInChI=1S/C23H17ClF4N6O3S/c1-33(38(2,36)37)21(35)14-5-3-4-13(10-14)16-12-29-22(30-15-6-7-18(25)17(24)11-15)31-20(16)34-9-8-19(32-34)23(26,27)28/h3-12H,1-2H3,(H,29,30,31)
InChIKeyFTKGLISCRHKNEN-UHFFFAOYSA-N
XLogP4.92
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.94
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide?
The IUPAC name of 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide (CID 59354015) is 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide.
What is the SMILES notation for 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide?
The canonical SMILES for 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide is CN(C(=O)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1)S(C)(=O)=O.
What is the InChIKey of 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide?
The InChIKey is FTKGLISCRHKNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF4N6O3S/c1-33(38(2,36)37)21(35)14-5-3-4-13(10-14)16-12-29-22(30-15-6-7-18(25)17(24)11-15)31-20(16)34-9-8-19(32-34)23(26,27)28/h3-12H,1-2H3,(H,29,30,31).
What are the key properties of 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide?
3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide has a molecular weight of 568.94 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide is sourced from PubChem (CID 59354015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).