N-[3-[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]oxy-2-methylphenyl]-3,3-dimethylbutanamide

C35H34FIN4O6 — CID 134167146

About N-[3-[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]oxy-2-methylphenyl]-3,3-dimethylbutanamide

N-[3-[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]oxy-2-methylphenyl]-3,3-dimethylbutanamide (PubChem CID 134167146) has the molecular formula C35H34FIN4O6 and a molecular weight of 752.58 g/mol. Its IUPAC name is N-[3-[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]oxy-2-methylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[3-[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]oxy-2-methylphenyl]-3,3-dimethylbutanamide
• PubChem CID: 134167146
• Molecular Formula: C35H34FIN4O6
• Molecular Weight: 752.58 g/mol
• Exact Mass: 752.15
• IUPAC Name: N-[3-[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]oxy-2-methylphenyl]-3,3-dimethylbutanamide
• SMILES: COc1ccc(Cn2c(=O)c3c(Oc4cccc(NC(=O)CC(C)(C)C)c4C)cc(=O)n(C)c3n(-c3ccc(I)cc3F)c2=O)cc1
• InChI: InChI=1S/C35H34FIN4O6/c1-20-25(38-29(42)18-35(2,3)4)8-7-9-27(20)47-28-17-30(43)39(5)32-31(28)33(44)40(19-21-10-13-23(46-6)14-11-21)34(45)41(32)26-15-12-22(37)16-24(26)36/h7-17H,18-19H2,1-6H3,(H,38,42)
• InChIKey: DLYZKVBOXRKVMT-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 113.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.58
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]oxy-2-methylphenyl]-3,3-dimethylbutanamide?

The IUPAC name of N-[3-[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]oxy-2-methylphenyl]-3,3-dimethylbutanamide (CID 134167146) is N-[3-[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]oxy-2-methylphenyl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[3-[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]oxy-2-methylphenyl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[3-[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]oxy-2-methylphenyl]-3,3-dimethylbutanamide is COc1ccc(Cn2c(=O)c3c(Oc4cccc(NC(=O)CC(C)(C)C)c4C)cc(=O)n(C)c3n(-c3ccc(I)cc3F)c2=O)cc1.

What is the InChIKey of N-[3-[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]oxy-2-methylphenyl]-3,3-dimethylbutanamide?

The InChIKey is DLYZKVBOXRKVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FIN4O6/c1-20-25(38-29(42)18-35(2,3)4)8-7-9-27(20)47-28-17-30(43)39(5)32-31(28)33(44)40(19-21-10-13-23(46-6)14-11-21)34(45)41(32)26-15-12-22(37)16-24(26)36/h7-17H,18-19H2,1-6H3,(H,38,42).

What are the key properties of N-[3-[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]oxy-2-methylphenyl]-3,3-dimethylbutanamide?

N-[3-[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]oxy-2-methylphenyl]-3,3-dimethylbutanamide has a molecular weight of 752.58 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]oxy-2-methylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 134167146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).