3-methoxy-N-(2-methylsulfonylethyl)-4-[[6-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

C26H25F3N6O5S — CID 67216922

About 3-methoxy-N-(2-methylsulfonylethyl)-4-[[6-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

3-methoxy-N-(2-methylsulfonylethyl)-4-[[6-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 67216922) has the molecular formula C26H25F3N6O5S and a molecular weight of 590.58 g/mol. Its IUPAC name is 3-methoxy-N-(2-methylsulfonylethyl)-4-[[6-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-(2-methylsulfonylethyl)-4-[[6-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
• PubChem CID: 67216922
• Molecular Formula: C26H25F3N6O5S
• Molecular Weight: 590.58 g/mol
• Exact Mass: 590.16
• IUPAC Name: 3-methoxy-N-(2-methylsulfonylethyl)-4-[[6-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
• SMILES: COc1cc(C(=O)NCCS(C)(=O)=O)ccc1Nc1nc2ccc(-c3cccc(C(=O)NCC(F)(F)F)c3)cn2n1
• InChI: InChI=1S/C26H25F3N6O5S/c1-40-21-13-18(23(36)30-10-11-41(2,38)39)6-8-20(21)32-25-33-22-9-7-19(14-35(22)34-25)16-4-3-5-17(12-16)24(37)31-15-26(27,28)29/h3-9,12-14H,10-11,15H2,1-2H3,(H,30,36)(H,31,37)(H,32,34)
• InChIKey: IVPLCCXFYZEACH-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 143.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.58
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(2-methylsulfonylethyl)-4-[[6-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?

The IUPAC name of 3-methoxy-N-(2-methylsulfonylethyl)-4-[[6-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 67216922) is 3-methoxy-N-(2-methylsulfonylethyl)-4-[[6-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

What is the SMILES notation for 3-methoxy-N-(2-methylsulfonylethyl)-4-[[6-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?

The canonical SMILES for 3-methoxy-N-(2-methylsulfonylethyl)-4-[[6-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is COc1cc(C(=O)NCCS(C)(=O)=O)ccc1Nc1nc2ccc(-c3cccc(C(=O)NCC(F)(F)F)c3)cn2n1.

What is the InChIKey of 3-methoxy-N-(2-methylsulfonylethyl)-4-[[6-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?

The InChIKey is IVPLCCXFYZEACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O5S/c1-40-21-13-18(23(36)30-10-11-41(2,38)39)6-8-20(21)32-25-33-22-9-7-19(14-35(22)34-25)16-4-3-5-17(12-16)24(37)31-15-26(27,28)29/h3-9,12-14H,10-11,15H2,1-2H3,(H,30,36)(H,31,37)(H,32,34).

What are the key properties of 3-methoxy-N-(2-methylsulfonylethyl)-4-[[6-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?

3-methoxy-N-(2-methylsulfonylethyl)-4-[[6-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 590.58 g/mol, XLogP of 3.21, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-(2-methylsulfonylethyl)-4-[[6-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 67216922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).