1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(2S,3E)-2-(aminomethyl)-3-methoxyiminoazetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C19H16F3N7O4 — CID 127046148

About 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(2S,3E)-2-(aminomethyl)-3-methoxyiminoazetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(2S,3E)-2-(aminomethyl)-3-methoxyiminoazetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 127046148) has the molecular formula C19H16F3N7O4 and a molecular weight of 463.38 g/mol. Its IUPAC name is 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(2S,3E)-2-(aminomethyl)-3-methoxyiminoazetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(2S,3E)-2-(aminomethyl)-3-methoxyiminoazetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 127046148
• Molecular Formula: C19H16F3N7O4
• Molecular Weight: 463.38 g/mol
• Exact Mass: 463.12
• IUPAC Name: 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(2S,3E)-2-(aminomethyl)-3-methoxyiminoazetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)[C@H]1CN
• InChI: InChI=1S/C19H16F3N7O4/c1-33-27-12-6-28(13(12)4-23)18-10(21)2-7-14(30)8(19(31)32)5-29(16(7)26-18)17-11(22)3-9(20)15(24)25-17/h2-3,5,13H,4,6,23H2,1H3,(H2,24,25)(H,31,32)/b27-12+/t13-/m0/s1
• InChIKey: RJFNYVOTFDNNOU-PKCARXMOSA-N
• XLogP: 0.63
• TPSA: 161.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.38
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(2S,3E)-2-(aminomethyl)-3-methoxyiminoazetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(2S,3E)-2-(aminomethyl)-3-methoxyiminoazetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 127046148) is 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(2S,3E)-2-(aminomethyl)-3-methoxyiminoazetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(2S,3E)-2-(aminomethyl)-3-methoxyiminoazetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(2S,3E)-2-(aminomethyl)-3-methoxyiminoazetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)[C@H]1CN.

What is the InChIKey of 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(2S,3E)-2-(aminomethyl)-3-methoxyiminoazetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is RJFNYVOTFDNNOU-PKCARXMOSA-N. The full InChI is InChI=1S/C19H16F3N7O4/c1-33-27-12-6-28(13(12)4-23)18-10(21)2-7-14(30)8(19(31)32)5-29(16(7)26-18)17-11(22)3-9(20)15(24)25-17/h2-3,5,13H,4,6,23H2,1H3,(H2,24,25)(H,31,32)/b27-12+/t13-/m0/s1.

What are the key properties of 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(2S,3E)-2-(aminomethyl)-3-methoxyiminoazetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(2S,3E)-2-(aminomethyl)-3-methoxyiminoazetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 463.38 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(2S,3E)-2-(aminomethyl)-3-methoxyiminoazetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 127046148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).