2-[[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[2-(2,4-difluorophenyl)-3-pyridinyl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C99H59F20N13O14 — CID 157445513

About 2-[[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[2-(2,4-difluorophenyl)-3-pyridinyl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

2-[[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[2-(2,4-difluorophenyl)-3-pyridinyl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 157445513) has the molecular formula C99H59F20N13O14 and a molecular weight of 2034.60 g/mol. Its IUPAC name is 2-[[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[2-(2,4-difluorophenyl)-3-pyridinyl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

• Compound Name: 2-[[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[2-(2,4-difluorophenyl)-3-pyridinyl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
• PubChem CID: 157445513
• Molecular Formula: C99H59F20N13O14
• Molecular Weight: 2034.60 g/mol
• Exact Mass: 2033.40
• IUPAC Name: 2-[[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[2-(2,4-difluorophenyl)-3-pyridinyl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
• SMILES: COC(=O)c1cc(Oc2ncccc2C(F)(F)F)ccc1Nc1ccc[n+]([O-])c1-c1ccc(F)cc1F.COC(=O)c1cc(Oc2ncccc2C(F)(F)F)ccc1Nc1cccnc1-c1ccc(F)cc1F.O=C(O)c1cc(Oc2ncccc2C(F)(F)F)ccc1Nc1ccc(=O)[nH]c1-c1ccc(F)cc1F.O=c1ccc(-n2cnc(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc32)c(-c2ccc(F)cc2F)[nH]1
• InChI: InChI=1S/C25H13F5N4O3.C25H16F5N3O4.C25H16F5N3O3.C24H14F5N3O4/c26-13-3-5-15(18(27)10-13)22-20(7-8-21(35)33-22)34-12-32-23(36)16-11-14(4-6-19(16)34)37-24-17(25(28,29)30)2-1-9-31-24;1-36-24(34)17-13-15(37-23-18(25(28,29)30)4-2-10-31-23)7-9-20(17)32-21-5-3-11-33(35)22(21)16-8-6-14(26)12-19(16)27;1-35-24(34)17-13-15(36-23-18(25(28,29)30)4-2-11-32-23)7-9-20(17)33-21-5-3-10-31-22(21)16-8-6-14(26)12-19(16)27;25-12-3-5-14(17(26)10-12)21-19(7-8-20(33)32-21)31-18-6-4-13(11-15(18)23(34)35)36-22-16(24(27,28)29)2-1-9-30-22/h1-12H,(H,33,35);2-13,32H,1H3;2-13,33H,1H3;1-11,31H,(H,32,33)(H,34,35)
• InChIKey: BSECUOFAZAILLI-UHFFFAOYSA-N
• XLogP: 23.96
• TPSA: 354.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2034.60
LogP ≤ 5	23.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[2-(2,4-difluorophenyl)-3-pyridinyl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?

The IUPAC name of 2-[[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[2-(2,4-difluorophenyl)-3-pyridinyl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 157445513) is 2-[[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[2-(2,4-difluorophenyl)-3-pyridinyl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

What is the SMILES notation for 2-[[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[2-(2,4-difluorophenyl)-3-pyridinyl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?

The canonical SMILES for 2-[[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[2-(2,4-difluorophenyl)-3-pyridinyl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is COC(=O)c1cc(Oc2ncccc2C(F)(F)F)ccc1Nc1ccc[n+]([O-])c1-c1ccc(F)cc1F.COC(=O)c1cc(Oc2ncccc2C(F)(F)F)ccc1Nc1cccnc1-c1ccc(F)cc1F.O=C(O)c1cc(Oc2ncccc2C(F)(F)F)ccc1Nc1ccc(=O)[nH]c1-c1ccc(F)cc1F.O=c1ccc(-n2cnc(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc32)c(-c2ccc(F)cc2F)[nH]1.

What is the InChIKey of 2-[[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[2-(2,4-difluorophenyl)-3-pyridinyl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?

The InChIKey is BSECUOFAZAILLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13F5N4O3.C25H16F5N3O4.C25H16F5N3O3.C24H14F5N3O4/c26-13-3-5-15(18(27)10-13)22-20(7-8-21(35)33-22)34-12-32-23(36)16-11-14(4-6-19(16)34)37-24-17(25(28,29)30)2-1-9-31-24;1-36-24(34)17-13-15(37-23-18(25(28,29)30)4-2-10-31-23)7-9-20(17)32-21-5-3-11-33(35)22(21)16-8-6-14(26)12-19(16)27;1-35-24(34)17-13-15(36-23-18(25(28,29)30)4-2-11-32-23)7-9-20(17)33-21-5-3-10-31-22(21)16-8-6-14(26)12-19(16)27;25-12-3-5-14(17(26)10-12)21-19(7-8-20(33)32-21)31-18-6-4-13(11-15(18)23(34)35)36-22-16(24(27,28)29)2-1-9-30-22/h1-12H,(H,33,35);2-13,32H,1H3;2-13,33H,1H3;1-11,31H,(H,32,33)(H,34,35).

What are the key properties of 2-[[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[2-(2,4-difluorophenyl)-3-pyridinyl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?

2-[[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[2-(2,4-difluorophenyl)-3-pyridinyl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 2034.60 g/mol, XLogP of 23.96, 22 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[2-(2,4-difluorophenyl)-3-pyridinyl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 157445513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).