2-[[6-amino-3-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-8-methyl-4,5-dihydro-3H-2,6-naphthyridin-1-yl]amino]oxy-1-(3,3-difluoroazetidin-1-yl)ethanone

C26H27F3N6O3 — CID 87649430

About 2-[[6-amino-3-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-8-methyl-4,5-dihydro-3H-2,6-naphthyridin-1-yl]amino]oxy-1-(3,3-difluoroazetidin-1-yl)ethanone

2-[[6-amino-3-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-8-methyl-4,5-dihydro-3H-2,6-naphthyridin-1-yl]amino]oxy-1-(3,3-difluoroazetidin-1-yl)ethanone (PubChem CID 87649430) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is 2-[[6-amino-3-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-8-methyl-4,5-dihydro-3H-2,6-naphthyridin-1-yl]amino]oxy-1-(3,3-difluoroazetidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[[6-amino-3-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-8-methyl-4,5-dihydro-3H-2,6-naphthyridin-1-yl]amino]oxy-1-(3,3-difluoroazetidin-1-yl)ethanone
• PubChem CID: 87649430
• Molecular Formula: C26H27F3N6O3
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.21
• IUPAC Name: 2-[[6-amino-3-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-8-methyl-4,5-dihydro-3H-2,6-naphthyridin-1-yl]amino]oxy-1-(3,3-difluoroazetidin-1-yl)ethanone
• SMILES: COc1cccc(-c2cc(F)ccc2C2CC3=C(C(C)=CN(N)C3)C(NOCC(=O)N3CC(F)(F)C3)=N2)n1
• InChI: InChI=1S/C26H27F3N6O3/c1-15-10-35(30)11-16-8-21(18-7-6-17(27)9-19(18)20-4-3-5-22(31-20)37-2)32-25(24(15)16)33-38-12-23(36)34-13-26(28,29)14-34/h3-7,9-10,21H,8,11-14,30H2,1-2H3,(H,32,33)
• InChIKey: RUFZRQRDGVNEJR-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 105.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-3-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-8-methyl-4,5-dihydro-3H-2,6-naphthyridin-1-yl]amino]oxy-1-(3,3-difluoroazetidin-1-yl)ethanone?

The IUPAC name of 2-[[6-amino-3-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-8-methyl-4,5-dihydro-3H-2,6-naphthyridin-1-yl]amino]oxy-1-(3,3-difluoroazetidin-1-yl)ethanone (CID 87649430) is 2-[[6-amino-3-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-8-methyl-4,5-dihydro-3H-2,6-naphthyridin-1-yl]amino]oxy-1-(3,3-difluoroazetidin-1-yl)ethanone.

What is the SMILES notation for 2-[[6-amino-3-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-8-methyl-4,5-dihydro-3H-2,6-naphthyridin-1-yl]amino]oxy-1-(3,3-difluoroazetidin-1-yl)ethanone?

The canonical SMILES for 2-[[6-amino-3-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-8-methyl-4,5-dihydro-3H-2,6-naphthyridin-1-yl]amino]oxy-1-(3,3-difluoroazetidin-1-yl)ethanone is COc1cccc(-c2cc(F)ccc2C2CC3=C(C(C)=CN(N)C3)C(NOCC(=O)N3CC(F)(F)C3)=N2)n1.

What is the InChIKey of 2-[[6-amino-3-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-8-methyl-4,5-dihydro-3H-2,6-naphthyridin-1-yl]amino]oxy-1-(3,3-difluoroazetidin-1-yl)ethanone?

The InChIKey is RUFZRQRDGVNEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-15-10-35(30)11-16-8-21(18-7-6-17(27)9-19(18)20-4-3-5-22(31-20)37-2)32-25(24(15)16)33-38-12-23(36)34-13-26(28,29)14-34/h3-7,9-10,21H,8,11-14,30H2,1-2H3,(H,32,33).

What are the key properties of 2-[[6-amino-3-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-8-methyl-4,5-dihydro-3H-2,6-naphthyridin-1-yl]amino]oxy-1-(3,3-difluoroazetidin-1-yl)ethanone?

2-[[6-amino-3-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-8-methyl-4,5-dihydro-3H-2,6-naphthyridin-1-yl]amino]oxy-1-(3,3-difluoroazetidin-1-yl)ethanone has a molecular weight of 528.54 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-3-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-8-methyl-4,5-dihydro-3H-2,6-naphthyridin-1-yl]amino]oxy-1-(3,3-difluoroazetidin-1-yl)ethanone is sourced from PubChem (CID 87649430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).