2-(2-fluoro-4-iodoanilino)-4-(3-hydroxy-2-methylphenoxy)-1-methyl-6-oxopyridine-3-carboxamide;1-(2-fluoro-4-iodophenyl)-5-(3-hydroxy-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate

C₇₂H₅₆F₆I₃N₉O₁₇S — CID 158830046

About 2-(2-fluoro-4-iodoanilino)-4-(3-hydroxy-2-methylphenoxy)-1-methyl-6-oxopyridine-3-carboxamide;1-(2-fluoro-4-iodophenyl)-5-(3-hydroxy-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate

2-(2-fluoro-4-iodoanilino)-4-(3-hydroxy-2-methylphenoxy)-1-methyl-6-oxopyridine-3-carboxamide;1-(2-fluoro-4-iodophenyl)-5-(3-hydroxy-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate (PubChem CID 158830046) has the molecular formula C₇₂H₅₆F₆I₃N₉O₁₇S and a molecular weight of 1846.05 g/mol. Its IUPAC name is 2-(2-fluoro-4-iodoanilino)-4-(3-hydroxy-2-methylphenoxy)-1-methyl-6-oxopyridine-3-carboxamide;1-(2-fluoro-4-iodophenyl)-5-(3-hydroxy-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 2-(2-fluoro-4-iodoanilino)-4-(3-hydroxy-2-methylphenoxy)-1-methyl-6-oxopyridine-3-carboxamide;1-(2-fluoro-4-iodophenyl)-5-(3-hydroxy-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
• PubChem CID: 158830046
• Molecular Formula: C₇₂H₅₆F₆I₃N₉O₁₇S
• Molecular Weight: 1846.05 g/mol
• Exact Mass: 1845.06
• IUPAC Name: 2-(2-fluoro-4-iodoanilino)-4-(3-hydroxy-2-methylphenoxy)-1-methyl-6-oxopyridine-3-carboxamide;1-(2-fluoro-4-iodophenyl)-5-(3-hydroxy-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
• SMILES: COc1ccc(Cn2c(=O)c3c(OS(=O)(=O)C(F)(F)F)cc(=O)n(C)c3n(-c3ccc(I)cc3F)c2=O)cc1.COc1ccc(Cn2c(=O)c3c(Oc4cccc(O)c4C)cc(=O)n(C)c3n(-c3ccc(I)cc3F)c2=O)cc1.Cc1c(O)cccc1Oc1cc(=O)n(C)c(Nc2ccc(I)cc2F)c1C(N)=O
• InChI: InChI=1S/C29H23FIN3O6.C23H16F4IN3O7S.C20H17FIN3O4/c1-16-22(35)5-4-6-23(16)40-24-14-25(36)32(2)27-26(24)28(37)33(15-17-7-10-19(39-3)11-8-17)29(38)34(27)21-12-9-18(31)13-20(21)30;1-29-18(32)10-17(38-39(35,36)23(25,26)27)19-20(29)31(16-8-5-13(28)9-15(16)24)22(34)30(21(19)33)11-12-3-6-14(37-2)7-4-12;1-10-14(26)4-3-5-15(10)29-16-9-17(27)25(2)20(18(16)19(23)28)24-13-7-6-11(22)8-12(13)21/h4-14,35H,15H2,1-3H3;3-10H,11H2,1-2H3;3-9,24,26H,1-2H3,(H2,23,28)
• InChIKey: IWXVVWVQKZFITM-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 329.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1846.05
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-iodoanilino)-4-(3-hydroxy-2-methylphenoxy)-1-methyl-6-oxopyridine-3-carboxamide;1-(2-fluoro-4-iodophenyl)-5-(3-hydroxy-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?

The IUPAC name of 2-(2-fluoro-4-iodoanilino)-4-(3-hydroxy-2-methylphenoxy)-1-methyl-6-oxopyridine-3-carboxamide;1-(2-fluoro-4-iodophenyl)-5-(3-hydroxy-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate (CID 158830046) is 2-(2-fluoro-4-iodoanilino)-4-(3-hydroxy-2-methylphenoxy)-1-methyl-6-oxopyridine-3-carboxamide;1-(2-fluoro-4-iodophenyl)-5-(3-hydroxy-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate.

What is the SMILES notation for 2-(2-fluoro-4-iodoanilino)-4-(3-hydroxy-2-methylphenoxy)-1-methyl-6-oxopyridine-3-carboxamide;1-(2-fluoro-4-iodophenyl)-5-(3-hydroxy-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?

The canonical SMILES for 2-(2-fluoro-4-iodoanilino)-4-(3-hydroxy-2-methylphenoxy)-1-methyl-6-oxopyridine-3-carboxamide;1-(2-fluoro-4-iodophenyl)-5-(3-hydroxy-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate is COc1ccc(Cn2c(=O)c3c(OS(=O)(=O)C(F)(F)F)cc(=O)n(C)c3n(-c3ccc(I)cc3F)c2=O)cc1.COc1ccc(Cn2c(=O)c3c(Oc4cccc(O)c4C)cc(=O)n(C)c3n(-c3ccc(I)cc3F)c2=O)cc1.Cc1c(O)cccc1Oc1cc(=O)n(C)c(Nc2ccc(I)cc2F)c1C(N)=O.

What is the InChIKey of 2-(2-fluoro-4-iodoanilino)-4-(3-hydroxy-2-methylphenoxy)-1-methyl-6-oxopyridine-3-carboxamide;1-(2-fluoro-4-iodophenyl)-5-(3-hydroxy-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?

The InChIKey is IWXVVWVQKZFITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FIN3O6.C23H16F4IN3O7S.C20H17FIN3O4/c1-16-22(35)5-4-6-23(16)40-24-14-25(36)32(2)27-26(24)28(37)33(15-17-7-10-19(39-3)11-8-17)29(38)34(27)21-12-9-18(31)13-20(21)30;1-29-18(32)10-17(38-39(35,36)23(25,26)27)19-20(29)31(16-8-5-13(28)9-15(16)24)22(34)30(21(19)33)11-12-3-6-14(37-2)7-4-12;1-10-14(26)4-3-5-15(10)29-16-9-17(27)25(2)20(18(16)19(23)28)24-13-7-6-11(22)8-12(13)21/h4-14,35H,15H2,1-3H3;3-10H,11H2,1-2H3;3-9,24,26H,1-2H3,(H2,23,28).

What are the key properties of 2-(2-fluoro-4-iodoanilino)-4-(3-hydroxy-2-methylphenoxy)-1-methyl-6-oxopyridine-3-carboxamide;1-(2-fluoro-4-iodophenyl)-5-(3-hydroxy-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?

2-(2-fluoro-4-iodoanilino)-4-(3-hydroxy-2-methylphenoxy)-1-methyl-6-oxopyridine-3-carboxamide;1-(2-fluoro-4-iodophenyl)-5-(3-hydroxy-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate has a molecular weight of 1846.05 g/mol, XLogP of 11.12, 17 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluoro-4-iodoanilino)-4-(3-hydroxy-2-methylphenoxy)-1-methyl-6-oxopyridine-3-carboxamide;1-(2-fluoro-4-iodophenyl)-5-(3-hydroxy-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 158830046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158830046 — identifiers, structure, computed properties (public domain)

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