5-[2-amino-5-[(1S)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-hydroxyazetidin-1-yl)pyridine-3-carbonitrile

C23H19Cl2FN6O2 — CID 167156324

About 5-[2-amino-5-[(1S)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-hydroxyazetidin-1-yl)pyridine-3-carbonitrile

5-[2-amino-5-[(1S)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-hydroxyazetidin-1-yl)pyridine-3-carbonitrile (PubChem CID 167156324) has the molecular formula C23H19Cl2FN6O2 and a molecular weight of 501.35 g/mol. Its IUPAC name is 5-[2-amino-5-[(1S)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-hydroxyazetidin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-amino-5-[(1S)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-hydroxyazetidin-1-yl)pyridine-3-carbonitrile
• PubChem CID: 167156324
• Molecular Formula: C23H19Cl2FN6O2
• Molecular Weight: 501.35 g/mol
• Exact Mass: 500.09
• IUPAC Name: 5-[2-amino-5-[(1S)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-hydroxyazetidin-1-yl)pyridine-3-carbonitrile
• SMILES: [H]/N=C(\c1cnc(N2CC(O)C2)c(C#N)c1)c1cc(O[C@@H](C)c2c(Cl)cnc(F)c2Cl)ccc1N
• InChI: InChI=1S/C23H19Cl2FN6O2/c1-11(19-17(24)8-30-22(26)20(19)25)34-15-2-3-18(28)16(5-15)21(29)13-4-12(6-27)23(31-7-13)32-9-14(33)10-32/h2-5,7-8,11,14,29,33H,9-10,28H2,1H3/b29-21+/t11-/m0/s1
• InChIKey: QVODSRFDODMERY-XROYSKFLSA-N
• XLogP: 4.11
• TPSA: 132.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.35
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[(1S)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-hydroxyazetidin-1-yl)pyridine-3-carbonitrile?

The IUPAC name of 5-[2-amino-5-[(1S)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-hydroxyazetidin-1-yl)pyridine-3-carbonitrile (CID 167156324) is 5-[2-amino-5-[(1S)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-hydroxyazetidin-1-yl)pyridine-3-carbonitrile.

What is the SMILES notation for 5-[2-amino-5-[(1S)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-hydroxyazetidin-1-yl)pyridine-3-carbonitrile?

The canonical SMILES for 5-[2-amino-5-[(1S)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-hydroxyazetidin-1-yl)pyridine-3-carbonitrile is [H]/N=C(\c1cnc(N2CC(O)C2)c(C#N)c1)c1cc(O[C@@H](C)c2c(Cl)cnc(F)c2Cl)ccc1N.

What is the InChIKey of 5-[2-amino-5-[(1S)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-hydroxyazetidin-1-yl)pyridine-3-carbonitrile?

The InChIKey is QVODSRFDODMERY-XROYSKFLSA-N. The full InChI is InChI=1S/C23H19Cl2FN6O2/c1-11(19-17(24)8-30-22(26)20(19)25)34-15-2-3-18(28)16(5-15)21(29)13-4-12(6-27)23(31-7-13)32-9-14(33)10-32/h2-5,7-8,11,14,29,33H,9-10,28H2,1H3/b29-21+/t11-/m0/s1.

What are the key properties of 5-[2-amino-5-[(1S)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-hydroxyazetidin-1-yl)pyridine-3-carbonitrile?

5-[2-amino-5-[(1S)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-hydroxyazetidin-1-yl)pyridine-3-carbonitrile has a molecular weight of 501.35 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-5-[(1S)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-hydroxyazetidin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 167156324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).