1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-[(dimethylamino)methyl]azetidin-3-amine

C25H28Cl2FN7O — CID 171827786

About 1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-[(dimethylamino)methyl]azetidin-3-amine

1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-[(dimethylamino)methyl]azetidin-3-amine (PubChem CID 171827786) has the molecular formula C25H28Cl2FN7O and a molecular weight of 532.45 g/mol. Its IUPAC name is 1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-[(dimethylamino)methyl]azetidin-3-amine.

Molecular Properties

• Compound Name: 1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-[(dimethylamino)methyl]azetidin-3-amine
• PubChem CID: 171827786
• Molecular Formula: C25H28Cl2FN7O
• Molecular Weight: 532.45 g/mol
• Exact Mass: 531.17
• IUPAC Name: 1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-[(dimethylamino)methyl]azetidin-3-amine
• SMILES: [H]/N=C(\c1cnc(N2CC(N)(CN(C)C)C2)c(F)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C25H28Cl2FN7O/c1-14(22-18(26)9-32-10-19(22)27)36-16-4-5-21(29)17(7-16)23(30)15-6-20(28)24(33-8-15)35-12-25(31,13-35)11-34(2)3/h4-10,14,30H,11-13,29,31H2,1-3H3/b30-23+/t14-/m1/s1
• InChIKey: QWKCSVPHUYVHOY-GMRHKKJLSA-N
• XLogP: 4.14
• TPSA: 117.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.45
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-[(dimethylamino)methyl]azetidin-3-amine?

The IUPAC name of 1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-[(dimethylamino)methyl]azetidin-3-amine (CID 171827786) is 1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-[(dimethylamino)methyl]azetidin-3-amine.

What is the SMILES notation for 1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-[(dimethylamino)methyl]azetidin-3-amine?

The canonical SMILES for 1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-[(dimethylamino)methyl]azetidin-3-amine is [H]/N=C(\c1cnc(N2CC(N)(CN(C)C)C2)c(F)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N.

What is the InChIKey of 1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-[(dimethylamino)methyl]azetidin-3-amine?

The InChIKey is QWKCSVPHUYVHOY-GMRHKKJLSA-N. The full InChI is InChI=1S/C25H28Cl2FN7O/c1-14(22-18(26)9-32-10-19(22)27)36-16-4-5-21(29)17(7-16)23(30)15-6-20(28)24(33-8-15)35-12-25(31,13-35)11-34(2)3/h4-10,14,30H,11-13,29,31H2,1-3H3/b30-23+/t14-/m1/s1.

What are the key properties of 1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-[(dimethylamino)methyl]azetidin-3-amine?

1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-[(dimethylamino)methyl]azetidin-3-amine has a molecular weight of 532.45 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-[(dimethylamino)methyl]azetidin-3-amine is sourced from PubChem (CID 171827786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).