[1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methanol

C24H24Cl2FN5O2 — CID 171827770

About [1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methanol

[1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methanol (PubChem CID 171827770) has the molecular formula C24H24Cl2FN5O2 and a molecular weight of 504.39 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-methylazetidin-3-yl]methanol.

Molecular Properties

• Compound Name: [1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methanol
• PubChem CID: 171827770
• Molecular Formula: C24H24Cl2FN5O2
• Molecular Weight: 504.39 g/mol
• Exact Mass: 503.13
• IUPAC Name: [1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methanol
• SMILES: [H]/N=C(\c1cnc(N2CC(C)(CO)C2)c(F)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C24H24Cl2FN5O2/c1-13(21-17(25)8-30-9-18(21)26)34-15-3-4-20(28)16(6-15)22(29)14-5-19(27)23(31-7-14)32-10-24(2,11-32)12-33/h3-9,13,29,33H,10-12,28H2,1-2H3/b29-22+/t13-/m1/s1
• InChIKey: XZGYPJQEDSUOIM-KBTZHFEZSA-N
• XLogP: 4.88
• TPSA: 108.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.39
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-methylazetidin-3-yl]methanol?

The IUPAC name of [1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methanol (CID 171827770) is [1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methanol.

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-methylazetidin-3-yl]methanol?

The canonical SMILES for [1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methanol is [H]/N=C(\c1cnc(N2CC(C)(CO)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-methylazetidin-3-yl]methanol?

The InChIKey is XZGYPJQEDSUOIM-KBTZHFEZSA-N. The full InChI is InChI=1S/C24H24Cl2FN5O2/c1-13(21-17(25)8-30-9-18(21)26)34-15-3-4-20(28)16(6-15)22(29)14-5-19(27)23(31-7-14)32-10-24(2,11-32)12-33/h3-9,13,29,33H,10-12,28H2,1-2H3/b29-22+/t13-/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-methylazetidin-3-yl]methanol?

[1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methanol has a molecular weight of 504.39 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-methylazetidin-3-yl]methanol is sourced from PubChem (CID 171827770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).