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

C44H29Cl2F8N11O5S — CID 158795564

About 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid;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]benzoic acid;3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide (PubChem CID 158795564) has the molecular formula C44H29Cl2F8N11O5S and a molecular weight of 1046.74 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid;3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid;3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide
• PubChem CID: 158795564
• Molecular Formula: C44H29Cl2F8N11O5S
• Molecular Weight: 1046.74 g/mol
• Exact Mass: 1045.13
• IUPAC Name: 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid;3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide
• SMILES: CN(C(=O)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1)S(C)(=O)=O.O=C(O)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1
• InChI: InChI=1S/C23H17ClF4N6O3S.C21H12ClF4N5O2/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;22-15-9-13(4-5-16(15)23)28-20-27-10-14(11-2-1-3-12(8-11)19(32)33)18(29-20)31-7-6-17(30-31)21(24,25)26/h3-12H,1-2H3,(H,29,30,31);1-10H,(H,32,33)(H,27,28,29)
• InChIKey: ISUYYKNSRPLWFS-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 203.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.74
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid;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]benzoic acid;3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide (CID 158795564) is 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid;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]benzoic acid;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]benzoic acid;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.O=C(O)c1cccc(-c2cnc(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]benzoic acid;3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide?

The InChIKey is ISUYYKNSRPLWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF4N6O3S.C21H12ClF4N5O2/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;22-15-9-13(4-5-16(15)23)28-20-27-10-14(11-2-1-3-12(8-11)19(32)33)18(29-20)31-7-6-17(30-31)21(24,25)26/h3-12H,1-2H3,(H,29,30,31);1-10H,(H,32,33)(H,27,28,29).

What are the key properties of 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoic acid;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]benzoic acid;3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide has a molecular weight of 1046.74 g/mol, XLogP of 10.50, 11 rotatable bonds, 3 hydrogen bond donors, and 14 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]benzoic acid;3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methyl-N-methylsulfonylbenzamide is sourced from PubChem (CID 158795564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).