2-(2-fluoro-4-iodoanilino)-4-(3-methoxy-2-methylphenoxy)-N-[(4-methoxyphenyl)methyl]-1-methyl-6-oxopyridine-3-carboxamide

C29H27FIN3O5 — CID 118041867

About 2-(2-fluoro-4-iodoanilino)-4-(3-methoxy-2-methylphenoxy)-N-[(4-methoxyphenyl)methyl]-1-methyl-6-oxopyridine-3-carboxamide

2-(2-fluoro-4-iodoanilino)-4-(3-methoxy-2-methylphenoxy)-N-[(4-methoxyphenyl)methyl]-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 118041867) has the molecular formula C29H27FIN3O5 and a molecular weight of 643.45 g/mol. Its IUPAC name is 2-(2-fluoro-4-iodoanilino)-4-(3-methoxy-2-methylphenoxy)-N-[(4-methoxyphenyl)methyl]-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(2-fluoro-4-iodoanilino)-4-(3-methoxy-2-methylphenoxy)-N-[(4-methoxyphenyl)methyl]-1-methyl-6-oxopyridine-3-carboxamide
• PubChem CID: 118041867
• Molecular Formula: C29H27FIN3O5
• Molecular Weight: 643.45 g/mol
• Exact Mass: 643.10
• IUPAC Name: 2-(2-fluoro-4-iodoanilino)-4-(3-methoxy-2-methylphenoxy)-N-[(4-methoxyphenyl)methyl]-1-methyl-6-oxopyridine-3-carboxamide
• SMILES: COc1ccc(CNC(=O)c2c(Oc3cccc(OC)c3C)cc(=O)n(C)c2Nc2ccc(I)cc2F)cc1
• InChI: InChI=1S/C29H27FIN3O5/c1-17-23(38-4)6-5-7-24(17)39-25-15-26(35)34(2)28(33-22-13-10-19(31)14-21(22)30)27(25)29(36)32-16-18-8-11-20(37-3)12-9-18/h5-15,33H,16H2,1-4H3,(H,32,36)
• InChIKey: IBVARAGVNMOYCW-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.45
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-iodoanilino)-4-(3-methoxy-2-methylphenoxy)-N-[(4-methoxyphenyl)methyl]-1-methyl-6-oxopyridine-3-carboxamide?

The IUPAC name of 2-(2-fluoro-4-iodoanilino)-4-(3-methoxy-2-methylphenoxy)-N-[(4-methoxyphenyl)methyl]-1-methyl-6-oxopyridine-3-carboxamide (CID 118041867) is 2-(2-fluoro-4-iodoanilino)-4-(3-methoxy-2-methylphenoxy)-N-[(4-methoxyphenyl)methyl]-1-methyl-6-oxopyridine-3-carboxamide.

What is the SMILES notation for 2-(2-fluoro-4-iodoanilino)-4-(3-methoxy-2-methylphenoxy)-N-[(4-methoxyphenyl)methyl]-1-methyl-6-oxopyridine-3-carboxamide?

The canonical SMILES for 2-(2-fluoro-4-iodoanilino)-4-(3-methoxy-2-methylphenoxy)-N-[(4-methoxyphenyl)methyl]-1-methyl-6-oxopyridine-3-carboxamide is COc1ccc(CNC(=O)c2c(Oc3cccc(OC)c3C)cc(=O)n(C)c2Nc2ccc(I)cc2F)cc1.

What is the InChIKey of 2-(2-fluoro-4-iodoanilino)-4-(3-methoxy-2-methylphenoxy)-N-[(4-methoxyphenyl)methyl]-1-methyl-6-oxopyridine-3-carboxamide?

The InChIKey is IBVARAGVNMOYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FIN3O5/c1-17-23(38-4)6-5-7-24(17)39-25-15-26(35)34(2)28(33-22-13-10-19(31)14-21(22)30)27(25)29(36)32-16-18-8-11-20(37-3)12-9-18/h5-15,33H,16H2,1-4H3,(H,32,36).

What are the key properties of 2-(2-fluoro-4-iodoanilino)-4-(3-methoxy-2-methylphenoxy)-N-[(4-methoxyphenyl)methyl]-1-methyl-6-oxopyridine-3-carboxamide?

2-(2-fluoro-4-iodoanilino)-4-(3-methoxy-2-methylphenoxy)-N-[(4-methoxyphenyl)methyl]-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 643.45 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluoro-4-iodoanilino)-4-(3-methoxy-2-methylphenoxy)-N-[(4-methoxyphenyl)methyl]-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 118041867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).