2-[[1-[3,3-difluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoacetic acid

C22H19F5N6O6 — CID 118626149

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

2-[[1-[3,3-difluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoacetic acid (PubChem CID 118626149) has the molecular formula C22H19F5N6O6 and a molecular weight of 558.42 g/mol. Its IUPAC name is 2-[[1-[3,3-difluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[[1-[3,3-difluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoacetic acid
• PubChem CID: 118626149
• Molecular Formula: C22H19F5N6O6
• Molecular Weight: 558.42 g/mol
• Exact Mass: 558.13
• IUPAC Name: 2-[[1-[3,3-difluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoacetic acid
• SMILES: O=C(O)C(=O)Nc1ccn(CCC(F)(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1
• InChI: InChI=1S/C22H19F5N6O6/c23-21(24,5-7-32-6-4-14(9-17(32)34)29-19(36)20(37)38)12-33-11-16(30-31-33)18(35)28-10-13-2-1-3-15(8-13)39-22(25,26)27/h1-4,6,8-9,11H,5,7,10,12H2,(H,28,35)(H,29,36)(H,37,38)
• InChIKey: ZBUXITHXBYQBJG-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 157.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.42
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[3,3-difluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoacetic acid (CID 118626149) is 2-[[1-[3,3-difluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoacetic acid.

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

The canonical SMILES for 2-[[1-[3,3-difluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoacetic acid is O=C(O)C(=O)Nc1ccn(CCC(F)(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1.

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

The InChIKey is ZBUXITHXBYQBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N6O6/c23-21(24,5-7-32-6-4-14(9-17(32)34)29-19(36)20(37)38)12-33-11-16(30-31-33)18(35)28-10-13-2-1-3-15(8-13)39-22(25,26)27/h1-4,6,8-9,11H,5,7,10,12H2,(H,28,35)(H,29,36)(H,37,38).

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

2-[[1-[3,3-difluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoacetic acid has a molecular weight of 558.42 g/mol, XLogP of 2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3,3-difluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 118626149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).