2-[[3-fluoro-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-hydroxyacetic acid

C22H21F5N6O6 — CID 162574576

About 2-[[3-fluoro-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-hydroxyacetic acid

2-[[3-fluoro-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-hydroxyacetic acid (PubChem CID 162574576) has the molecular formula C22H21F5N6O6 and a molecular weight of 560.44 g/mol. Its IUPAC name is 2-[[3-fluoro-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-hydroxyacetic acid.

Molecular Properties

• Compound Name: 2-[[3-fluoro-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-hydroxyacetic acid
• PubChem CID: 162574576
• Molecular Formula: C22H21F5N6O6
• Molecular Weight: 560.44 g/mol
• Exact Mass: 560.14
• IUPAC Name: 2-[[3-fluoro-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-hydroxyacetic acid
• SMILES: O=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CC(F)CCn2ccc(NC(O)C(=O)O)c(F)c2=O)nn1
• InChI: InChI=1S/C22H21F5N6O6/c23-13(4-6-32-7-5-15(17(24)20(32)36)29-19(35)21(37)38)10-33-11-16(30-31-33)18(34)28-9-12-2-1-3-14(8-12)39-22(25,26)27/h1-3,5,7-8,11,13,19,29,35H,4,6,9-10H2,(H,28,34)(H,37,38)
• InChIKey: SUTBGECHVNMTQZ-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 160.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.44
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-hydroxyacetic acid?

The IUPAC name of 2-[[3-fluoro-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-hydroxyacetic acid (CID 162574576) is 2-[[3-fluoro-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-hydroxyacetic acid.

What is the SMILES notation for 2-[[3-fluoro-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-hydroxyacetic acid?

The canonical SMILES for 2-[[3-fluoro-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-hydroxyacetic acid is O=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CC(F)CCn2ccc(NC(O)C(=O)O)c(F)c2=O)nn1.

What is the InChIKey of 2-[[3-fluoro-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-hydroxyacetic acid?

The InChIKey is SUTBGECHVNMTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N6O6/c23-13(4-6-32-7-5-15(17(24)20(32)36)29-19(35)21(37)38)10-33-11-16(30-31-33)18(34)28-9-12-2-1-3-14(8-12)39-22(25,26)27/h1-3,5,7-8,11,13,19,29,35H,4,6,9-10H2,(H,28,34)(H,37,38).

What are the key properties of 2-[[3-fluoro-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-hydroxyacetic acid?

2-[[3-fluoro-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-hydroxyacetic acid has a molecular weight of 560.44 g/mol, XLogP of 1.65, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-fluoro-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-hydroxyacetic acid is sourced from PubChem (CID 162574576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).