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

C₂₉H₃₆FN₅O₃ — CID 155743743

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

4-[3-(azetidin-1-yl)-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide;ethane (PubChem CID 155743743) has the molecular formula C₂₉H₃₆FN₅O₃ and a molecular weight of 521.64 g/mol. Its IUPAC name is 4-[3-(azetidin-1-yl)-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide;ethane.

Molecular Properties

• Compound Name: 4-[3-(azetidin-1-yl)-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide;ethane
• PubChem CID: 155743743
• Molecular Formula: C₂₉H₃₆FN₅O₃
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.28
• IUPAC Name: 4-[3-(azetidin-1-yl)-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide;ethane
• SMILES: CC.Cc1ccc(Nc2c(C(=O)N(C)C)c(N(C=O)c3cccc(N4CCC4)c3)c(C)c(=O)n2C)c(F)c1
• InChI: InChI=1S/C27H30FN5O3.C2H6/c1-17-10-11-22(21(28)14-17)29-25-23(27(36)30(3)4)24(18(2)26(35)31(25)5)33(16-34)20-9-6-8-19(15-20)32-12-7-13-32;1-2/h6,8-11,14-16,29H,7,12-13H2,1-5H3;1-2H3
• InChIKey: UQOWFVRCCUDYJE-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 77.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	5.12
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 4-[3-(azetidin-1-yl)-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide;ethane?

The IUPAC name of 4-[3-(azetidin-1-yl)-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide;ethane (CID 155743743) is 4-[3-(azetidin-1-yl)-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide;ethane.

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

The canonical SMILES for 4-[3-(azetidin-1-yl)-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide;ethane is CC.Cc1ccc(Nc2c(C(=O)N(C)C)c(N(C=O)c3cccc(N4CCC4)c3)c(C)c(=O)n2C)c(F)c1.

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

The InChIKey is UQOWFVRCCUDYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3.C2H6/c1-17-10-11-22(21(28)14-17)29-25-23(27(36)30(3)4)24(18(2)26(35)31(25)5)33(16-34)20-9-6-8-19(15-20)32-12-7-13-32;1-2/h6,8-11,14-16,29H,7,12-13H2,1-5H3;1-2H3.

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

4-[3-(azetidin-1-yl)-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide;ethane has a molecular weight of 521.64 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(azetidin-1-yl)-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,N,1,5-tetramethyl-6-oxopyridine-3-carboxamide;ethane is sourced from PubChem (CID 155743743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155743743 — identifiers, structure, computed properties (public domain)

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