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

C18H13BrCl2FN3O — CID 59599434

IUPAC5-(6-bromo-3-pyridinyl)-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
SMILESCC(Oc1cc(-c2ccc(Br)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=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)
InChIKeyPDUDFNXCDJUHED-UHFFFAOYSA-N
MW457.13 g/mol
LogP6.07
Rot. Bonds4

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 Name5-(6-bromo-3-pyridinyl)-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
PubChem CID59599434
Molecular FormulaC18H13BrCl2FN3O
Molecular Weight457.13 g/mol
Exact Mass454.96
IUPAC Name5-(6-bromo-3-pyridinyl)-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
SMILESCC(Oc1cc(-c2ccc(Br)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=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)
InChIKeyPDUDFNXCDJUHED-UHFFFAOYSA-N
XLogP6.07
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.13
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).