5-(6-bromo-3-pyridinyl)-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

C18H13BrCl2FN3O — CID 59599434

About 5-(6-bromo-3-pyridinyl)-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

5-(6-bromo-3-pyridinyl)-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (PubChem CID 59599434) has the molecular formula C18H13BrCl2FN3O and a molecular weight of 457.13 g/mol. Its IUPAC name is 5-(6-bromo-3-pyridinyl)-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-(6-bromo-3-pyridinyl)-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
• PubChem CID: 59599434
• Molecular Formula: C18H13BrCl2FN3O
• Molecular Weight: 457.13 g/mol
• Exact Mass: 454.96
• IUPAC Name: 5-(6-bromo-3-pyridinyl)-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
• SMILES: CC(Oc1cc(-c2ccc(Br)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C18H13BrCl2FN3O/c1-9(16-12(20)3-4-13(22)17(16)21)26-14-6-11(8-25-18(14)23)10-2-5-15(19)24-7-10/h2-9H,1H3,(H2,23,25)
• InChIKey: PDUDFNXCDJUHED-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 61.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.13
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-3-pyridinyl)-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

The IUPAC name of 5-(6-bromo-3-pyridinyl)-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (CID 59599434) is 5-(6-bromo-3-pyridinyl)-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine.

What is the SMILES notation for 5-(6-bromo-3-pyridinyl)-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

The canonical SMILES for 5-(6-bromo-3-pyridinyl)-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is CC(Oc1cc(-c2ccc(Br)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 5-(6-bromo-3-pyridinyl)-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

The InChIKey is PDUDFNXCDJUHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrCl2FN3O/c1-9(16-12(20)3-4-13(22)17(16)21)26-14-6-11(8-25-18(14)23)10-2-5-15(19)24-7-10/h2-9H,1H3,(H2,23,25).

What are the key properties of 5-(6-bromo-3-pyridinyl)-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

5-(6-bromo-3-pyridinyl)-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine has a molecular weight of 457.13 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-bromo-3-pyridinyl)-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is sourced from PubChem (CID 59599434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).