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

C32H31FN6O4 — CID 90034248

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-hydroxyethyl)-2-methylbenzamide

3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxyethyl)-2-methylbenzamide (PubChem CID 90034248) has the molecular formula C32H31FN6O4 and a molecular weight of 582.64 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-hydroxyethyl)-2-methylbenzamide.

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-hydroxyethyl)-2-methylbenzamide
• PubChem CID: 90034248
• Molecular Formula: C32H31FN6O4
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.24
• 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-hydroxyethyl)-2-methylbenzamide
• SMILES: CCOc1c(Nc2nc3ccc(-c4ccc(NC(=O)Cc5ccc(F)cc5)cc4)cn3n2)ccc(C(=O)NCCO)c1C
• InChI: InChI=1S/C32H31FN6O4/c1-3-43-30-20(2)26(31(42)34-16-17-40)13-14-27(30)36-32-37-28-15-8-23(19-39(28)38-32)22-6-11-25(12-7-22)35-29(41)18-21-4-9-24(33)10-5-21/h4-15,19,40H,3,16-18H2,1-2H3,(H,34,42)(H,35,41)(H,36,38)
• InChIKey: JTFTVIPXXBEBDB-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 129.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-hydroxyethyl)-2-methylbenzamide?

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-hydroxyethyl)-2-methylbenzamide (CID 90034248) 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-hydroxyethyl)-2-methylbenzamide.

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-hydroxyethyl)-2-methylbenzamide?

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-hydroxyethyl)-2-methylbenzamide is CCOc1c(Nc2nc3ccc(-c4ccc(NC(=O)Cc5ccc(F)cc5)cc4)cn3n2)ccc(C(=O)NCCO)c1C.

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-hydroxyethyl)-2-methylbenzamide?

The InChIKey is JTFTVIPXXBEBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O4/c1-3-43-30-20(2)26(31(42)34-16-17-40)13-14-27(30)36-32-37-28-15-8-23(19-39(28)38-32)22-6-11-25(12-7-22)35-29(41)18-21-4-9-24(33)10-5-21/h4-15,19,40H,3,16-18H2,1-2H3,(H,34,42)(H,35,41)(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-hydroxyethyl)-2-methylbenzamide?

3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxyethyl)-2-methylbenzamide has a molecular weight of 582.64 g/mol, XLogP of 4.89, 11 rotatable bonds, 4 hydrogen bond donors, and 8 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-hydroxyethyl)-2-methylbenzamide is sourced from PubChem (CID 90034248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).