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

C32H31FN6O5S — CID 70979909

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

3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-methylsulfonylethyl)benzamide (PubChem CID 70979909) has the molecular formula C32H31FN6O5S and a molecular weight of 630.70 g/mol. Its IUPAC name is 3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-methylsulfonylethyl)benzamide.

Molecular Properties

• Compound Name: 3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-methylsulfonylethyl)benzamide
• PubChem CID: 70979909
• Molecular Formula: C32H31FN6O5S
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.21
• IUPAC Name: 3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-methylsulfonylethyl)benzamide
• SMILES: CCOc1cc(C(=O)NCCS(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
• InChI: InChI=1S/C32H31FN6O5S/c1-3-44-28-19-23(31(41)34-16-17-45(2,42)43)8-14-27(28)36-32-37-29-15-9-24(20-39(29)38-32)22-6-12-26(13-7-22)35-30(40)18-21-4-10-25(33)11-5-21/h4-15,19-20H,3,16-18H2,1-2H3,(H,34,41)(H,35,40)(H,36,38)
• InChIKey: GSYULZYCZBRKGK-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 143.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.70
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-methylsulfonylethyl)benzamide (CID 70979909) is 3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-methylsulfonylethyl)benzamide.

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

The canonical SMILES for 3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-methylsulfonylethyl)benzamide is CCOc1cc(C(=O)NCCS(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1.

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

The InChIKey is GSYULZYCZBRKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O5S/c1-3-44-28-19-23(31(41)34-16-17-45(2,42)43)8-14-27(28)36-32-37-29-15-9-24(20-39(29)38-32)22-6-12-26(13-7-22)35-30(40)18-21-4-10-25(33)11-5-21/h4-15,19-20H,3,16-18H2,1-2H3,(H,34,41)(H,35,40)(H,36,38).

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

3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-methylsulfonylethyl)benzamide has a molecular weight of 630.70 g/mol, XLogP of 4.63, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-methylsulfonylethyl)benzamide is sourced from PubChem (CID 70979909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).