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

C30H27FN6O4 — CID 70980322

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

4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide (PubChem CID 70980322) has the molecular formula C30H27FN6O4 and a molecular weight of 554.58 g/mol. Its IUPAC name is 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide
• PubChem CID: 70980322
• Molecular Formula: C30H27FN6O4
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.21
• IUPAC Name: 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NCCO)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
• InChI: InChI=1S/C30H27FN6O4/c1-41-26-17-21(29(40)32-14-15-38)6-12-25(26)34-30-35-27-13-7-22(18-37(27)36-30)20-4-10-24(11-5-20)33-28(39)16-19-2-8-23(31)9-3-19/h2-13,17-18,38H,14-16H2,1H3,(H,32,40)(H,33,39)(H,34,36)
• InChIKey: QDEBDTKUOGBJOL-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 129.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide (CID 70980322) is 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide.

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

The canonical SMILES for 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide is COc1cc(C(=O)NCCO)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1.

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

The InChIKey is QDEBDTKUOGBJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O4/c1-41-26-17-21(29(40)32-14-15-38)6-12-25(26)34-30-35-27-13-7-22(18-37(27)36-30)20-4-10-24(11-5-20)33-28(39)16-19-2-8-23(31)9-3-19/h2-13,17-18,38H,14-16H2,1H3,(H,32,40)(H,33,39)(H,34,36).

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

4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide has a molecular weight of 554.58 g/mol, XLogP of 4.19, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide is sourced from PubChem (CID 70980322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).