ethyl 2-ethyl-2-[[6-[[3-(3-fluoropropoxymethyl)oxetan-3-yl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate

C26H40FN3O7 — CID 146289153

About ethyl 2-ethyl-2-[[6-[[3-(3-fluoropropoxymethyl)oxetan-3-yl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate

ethyl 2-ethyl-2-[[6-[[3-(3-fluoropropoxymethyl)oxetan-3-yl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate (PubChem CID 146289153) has the molecular formula C26H40FN3O7 and a molecular weight of 525.62 g/mol. Its IUPAC name is ethyl 2-ethyl-2-[[6-[[3-(3-fluoropropoxymethyl)oxetan-3-yl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate.

Molecular Properties

• Compound Name: ethyl 2-ethyl-2-[[6-[[3-(3-fluoropropoxymethyl)oxetan-3-yl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate
• PubChem CID: 146289153
• Molecular Formula: C26H40FN3O7
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.29
• IUPAC Name: ethyl 2-ethyl-2-[[6-[[3-(3-fluoropropoxymethyl)oxetan-3-yl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate
• SMILES: CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(OC)C2)c(OCC2(COCCCF)COC2)n1
• InChI: InChI=1S/C26H40FN3O7/c1-5-26(6-2,24(32)36-7-3)29-22(31)20-9-10-21(30-13-19(14-30)33-4)23(28-20)37-18-25(16-35-17-25)15-34-12-8-11-27/h9-10,19H,5-8,11-18H2,1-4H3,(H,29,31)
• InChIKey: AULIARUURYHSGY-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 108.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2-[[6-[[3-(3-fluoropropoxymethyl)oxetan-3-yl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate?

The IUPAC name of ethyl 2-ethyl-2-[[6-[[3-(3-fluoropropoxymethyl)oxetan-3-yl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate (CID 146289153) is ethyl 2-ethyl-2-[[6-[[3-(3-fluoropropoxymethyl)oxetan-3-yl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate.

What is the SMILES notation for ethyl 2-ethyl-2-[[6-[[3-(3-fluoropropoxymethyl)oxetan-3-yl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate?

The canonical SMILES for ethyl 2-ethyl-2-[[6-[[3-(3-fluoropropoxymethyl)oxetan-3-yl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate is CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(OC)C2)c(OCC2(COCCCF)COC2)n1.

What is the InChIKey of ethyl 2-ethyl-2-[[6-[[3-(3-fluoropropoxymethyl)oxetan-3-yl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate?

The InChIKey is AULIARUURYHSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40FN3O7/c1-5-26(6-2,24(32)36-7-3)29-22(31)20-9-10-21(30-13-19(14-30)33-4)23(28-20)37-18-25(16-35-17-25)15-34-12-8-11-27/h9-10,19H,5-8,11-18H2,1-4H3,(H,29,31).

What are the key properties of ethyl 2-ethyl-2-[[6-[[3-(3-fluoropropoxymethyl)oxetan-3-yl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate?

ethyl 2-ethyl-2-[[6-[[3-(3-fluoropropoxymethyl)oxetan-3-yl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate has a molecular weight of 525.62 g/mol, XLogP of 2.54, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-ethyl-2-[[6-[[3-(3-fluoropropoxymethyl)oxetan-3-yl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 146289153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).