2-[[4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethylcarbamic acid

C23H19F3N6O4 — CID 159485043

About 2-[[4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethylcarbamic acid

2-[[4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethylcarbamic acid (PubChem CID 159485043) has the molecular formula C23H19F3N6O4 and a molecular weight of 500.44 g/mol. Its IUPAC name is 2-[[4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[[4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethylcarbamic acid
• PubChem CID: 159485043
• Molecular Formula: C23H19F3N6O4
• Molecular Weight: 500.44 g/mol
• Exact Mass: 500.14
• IUPAC Name: 2-[[4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethylcarbamic acid
• SMILES: O=C(O)NCCNC(=O)c1ccc(Nc2nc3c(-c4cccc(OC(F)(F)F)c4)cccn3n2)cc1
• InChI: InChI=1S/C23H19F3N6O4/c24-23(25,26)36-17-4-1-3-15(13-17)18-5-2-12-32-19(18)30-21(31-32)29-16-8-6-14(7-9-16)20(33)27-10-11-28-22(34)35/h1-9,12-13,28H,10-11H2,(H,27,33)(H,29,31)(H,34,35)
• InChIKey: LXLYSHSHABJFMY-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 129.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.44
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethylcarbamic acid?

The IUPAC name of 2-[[4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethylcarbamic acid (CID 159485043) is 2-[[4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethylcarbamic acid.

What is the SMILES notation for 2-[[4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethylcarbamic acid?

The canonical SMILES for 2-[[4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethylcarbamic acid is O=C(O)NCCNC(=O)c1ccc(Nc2nc3c(-c4cccc(OC(F)(F)F)c4)cccn3n2)cc1.

What is the InChIKey of 2-[[4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethylcarbamic acid?

The InChIKey is LXLYSHSHABJFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O4/c24-23(25,26)36-17-4-1-3-15(13-17)18-5-2-12-32-19(18)30-21(31-32)29-16-8-6-14(7-9-16)20(33)27-10-11-28-22(34)35/h1-9,12-13,28H,10-11H2,(H,27,33)(H,29,31)(H,34,35).

What are the key properties of 2-[[4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethylcarbamic acid?

2-[[4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethylcarbamic acid has a molecular weight of 500.44 g/mol, XLogP of 4.04, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethylcarbamic acid is sourced from PubChem (CID 159485043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).