4-[3-(2-amino-2-oxoethyl)-N-formylanilino]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide

C₂₈H₃₀FN₅O₄ — CID 155743939

About 4-[3-(2-amino-2-oxoethyl)-N-formylanilino]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide

4-[3-(2-amino-2-oxoethyl)-N-formylanilino]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide (PubChem CID 155743939) has the molecular formula C₂₈H₃₀FN₅O₄ and a molecular weight of 519.58 g/mol. Its IUPAC name is 4-[3-(2-amino-2-oxoethyl)-N-formylanilino]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(2-amino-2-oxoethyl)-N-formylanilino]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide
• PubChem CID: 155743939
• Molecular Formula: C₂₈H₃₀FN₅O₄
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.23
• IUPAC Name: 4-[3-(2-amino-2-oxoethyl)-N-formylanilino]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide
• SMILES: Cc1ccc(Nc2c(C(=O)N(C)C3CC3)c(N(C=O)c3cccc(CC(N)=O)c3)c(C)c(=O)n2C)c(F)c1
• InChI: InChI=1S/C28H30FN5O4/c1-16-8-11-22(21(29)12-16)31-26-24(28(38)32(3)19-9-10-19)25(17(2)27(37)33(26)4)34(15-35)20-7-5-6-18(13-20)14-23(30)36/h5-8,11-13,15,19,31H,9-10,14H2,1-4H3,(H2,30,36)
• InChIKey: OVZQFJHORLAORU-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 117.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-2-oxoethyl)-N-formylanilino]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide?

The IUPAC name of 4-[3-(2-amino-2-oxoethyl)-N-formylanilino]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide (CID 155743939) is 4-[3-(2-amino-2-oxoethyl)-N-formylanilino]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide.

What is the SMILES notation for 4-[3-(2-amino-2-oxoethyl)-N-formylanilino]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide?

The canonical SMILES for 4-[3-(2-amino-2-oxoethyl)-N-formylanilino]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide is Cc1ccc(Nc2c(C(=O)N(C)C3CC3)c(N(C=O)c3cccc(CC(N)=O)c3)c(C)c(=O)n2C)c(F)c1.

What is the InChIKey of 4-[3-(2-amino-2-oxoethyl)-N-formylanilino]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide?

The InChIKey is OVZQFJHORLAORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-16-8-11-22(21(29)12-16)31-26-24(28(38)32(3)19-9-10-19)25(17(2)27(37)33(26)4)34(15-35)20-7-5-6-18(13-20)14-23(30)36/h5-8,11-13,15,19,31H,9-10,14H2,1-4H3,(H2,30,36).

What are the key properties of 4-[3-(2-amino-2-oxoethyl)-N-formylanilino]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide?

4-[3-(2-amino-2-oxoethyl)-N-formylanilino]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-amino-2-oxoethyl)-N-formylanilino]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 155743939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155743939 — identifiers, structure, computed properties (public domain)

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