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

C23H17ClF4N6O3S — CID 91002809

IUPAC3-[[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]methyl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cccc(Cc2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C23H17ClF4N6O3S/c1-38(36,37)33-21(35)14-4-2-3-13(9-14)10-15-12-29-22(30-16-5-6-18(25)17(24)11-16)31-20(15)34-8-7-19(32-34)23(26,27)28/h2-9,11-12H,10H2,1H3,(H,33,35)(H,29,30,31)
InChIKeyLRJQDDVXCHWWLG-UHFFFAOYSA-N
MW568.94 g/mol
LogP4.50
Rot. Bonds7

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

3-[[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]methyl]-N-methylsulfonylbenzamide (PubChem CID 91002809) 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]methyl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-[[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]methyl]-N-methylsulfonylbenzamide
PubChem CID91002809
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]methyl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cccc(Cc2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C23H17ClF4N6O3S/c1-38(36,37)33-21(35)14-4-2-3-13(9-14)10-15-12-29-22(30-16-5-6-18(25)17(24)11-16)31-20(15)34-8-7-19(32-34)23(26,27)28/h2-9,11-12H,10H2,1H3,(H,33,35)(H,29,30,31)
InChIKeyLRJQDDVXCHWWLG-UHFFFAOYSA-N
XLogP4.50
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.94
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chlorophenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71624791
4-chloro-N-(3-(2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883711
N-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
CID 67970808
US10450297, Example 358
CID 57584816
3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 166101744
N-(4-chloro-2-methyl-6-phenylpyrimidin-5-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392448
3-(1-methyl-1H-pyrazol-3-yl)-N-(2-(methylsulfonamidomethyl)-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 118392503
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(methylsulfonylmethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 118393275
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 118393354
US10272074, Example 192
CID 122442812
US10272074, Example 388
CID 122457973
US10272074, Example 450
CID 122457987

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]methyl]-N-methylsulfonylbenzamide?
The IUPAC name of 3-[[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]methyl]-N-methylsulfonylbenzamide (CID 91002809) is 3-[[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]methyl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 3-[[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]methyl]-N-methylsulfonylbenzamide?
The canonical SMILES for 3-[[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]methyl]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cccc(Cc2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]methyl]-N-methylsulfonylbenzamide?
The InChIKey is LRJQDDVXCHWWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF4N6O3S/c1-38(36,37)33-21(35)14-4-2-3-13(9-14)10-15-12-29-22(30-16-5-6-18(25)17(24)11-16)31-20(15)34-8-7-19(32-34)23(26,27)28/h2-9,11-12H,10H2,1H3,(H,33,35)(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]methyl]-N-methylsulfonylbenzamide?
3-[[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]methyl]-N-methylsulfonylbenzamide has a molecular weight of 568.94 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 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]methyl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 91002809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).