2-(2-fluoro-4-methylanilino)-4-[3-(3-fluorooxetan-3-yl)-N-formylanilino]-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide

C₂₇H₂₈F₂N₄O₄ — CID 155743709

About 2-(2-fluoro-4-methylanilino)-4-[3-(3-fluorooxetan-3-yl)-N-formylanilino]-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide

2-(2-fluoro-4-methylanilino)-4-[3-(3-fluorooxetan-3-yl)-N-formylanilino]-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide (PubChem CID 155743709) has the molecular formula C₂₇H₂₈F₂N₄O₄ and a molecular weight of 510.54 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylanilino)-4-[3-(3-fluorooxetan-3-yl)-N-formylanilino]-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(2-fluoro-4-methylanilino)-4-[3-(3-fluorooxetan-3-yl)-N-formylanilino]-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide
• PubChem CID: 155743709
• Molecular Formula: C₂₇H₂₈F₂N₄O₄
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.21
• IUPAC Name: 2-(2-fluoro-4-methylanilino)-4-[3-(3-fluorooxetan-3-yl)-N-formylanilino]-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide
• SMILES: Cc1ccc(Nc2c(C(=O)N(C)C)c(N(C=O)c3cccc(C4(F)COC4)c3)c(C)c(=O)n2C)c(F)c1
• InChI: InChI=1S/C27H28F2N4O4/c1-16-9-10-21(20(28)11-16)30-24-22(26(36)31(3)4)23(17(2)25(35)32(24)5)33(15-34)19-8-6-7-18(12-19)27(29)13-37-14-27/h6-12,15,30H,13-14H2,1-5H3
• InChIKey: JICNNYSDAOGPBG-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
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 2-(2-fluoro-4-methylanilino)-4-[3-(3-fluorooxetan-3-yl)-N-formylanilino]-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide?

The IUPAC name of 2-(2-fluoro-4-methylanilino)-4-[3-(3-fluorooxetan-3-yl)-N-formylanilino]-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide (CID 155743709) is 2-(2-fluoro-4-methylanilino)-4-[3-(3-fluorooxetan-3-yl)-N-formylanilino]-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide.

What is the SMILES notation for 2-(2-fluoro-4-methylanilino)-4-[3-(3-fluorooxetan-3-yl)-N-formylanilino]-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide?

The canonical SMILES for 2-(2-fluoro-4-methylanilino)-4-[3-(3-fluorooxetan-3-yl)-N-formylanilino]-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide is Cc1ccc(Nc2c(C(=O)N(C)C)c(N(C=O)c3cccc(C4(F)COC4)c3)c(C)c(=O)n2C)c(F)c1.

What is the InChIKey of 2-(2-fluoro-4-methylanilino)-4-[3-(3-fluorooxetan-3-yl)-N-formylanilino]-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide?

The InChIKey is JICNNYSDAOGPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O4/c1-16-9-10-21(20(28)11-16)30-24-22(26(36)31(3)4)23(17(2)25(35)32(24)5)33(15-34)19-8-6-7-18(12-19)27(29)13-37-14-27/h6-12,15,30H,13-14H2,1-5H3.

What are the key properties of 2-(2-fluoro-4-methylanilino)-4-[3-(3-fluorooxetan-3-yl)-N-formylanilino]-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide?

2-(2-fluoro-4-methylanilino)-4-[3-(3-fluorooxetan-3-yl)-N-formylanilino]-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide has a molecular weight of 510.54 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluoro-4-methylanilino)-4-[3-(3-fluorooxetan-3-yl)-N-formylanilino]-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 155743709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155743709 — identifiers, structure, computed properties (public domain)

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