3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(1-ethylpiperidin-4-yl)oxyphenyl]pyridin-2-amine

C26H28Cl2FN3O2 — CID 142774225

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(1-ethylpiperidin-4-yl)oxyphenyl]pyridin-2-amine

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(1-ethylpiperidin-4-yl)oxyphenyl]pyridin-2-amine (PubChem CID 142774225) has the molecular formula C26H28Cl2FN3O2 and a molecular weight of 504.43 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(1-ethylpiperidin-4-yl)oxyphenyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(1-ethylpiperidin-4-yl)oxyphenyl]pyridin-2-amine
• PubChem CID: 142774225
• Molecular Formula: C26H28Cl2FN3O2
• Molecular Weight: 504.43 g/mol
• Exact Mass: 503.15
• IUPAC Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(1-ethylpiperidin-4-yl)oxyphenyl]pyridin-2-amine
• SMILES: CCN1CCC(Oc2ccc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cc2)CC1
• InChI: InChI=1S/C26H28Cl2FN3O2/c1-3-32-12-10-20(11-13-32)34-19-6-4-17(5-7-19)18-14-23(26(30)31-15-18)33-16(2)24-21(27)8-9-22(29)25(24)28/h4-9,14-16,20H,3,10-13H2,1-2H3,(H2,30,31)
• InChIKey: VHQMSUYVLQWPNK-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 60.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.43
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(1-ethylpiperidin-4-yl)oxyphenyl]pyridin-2-amine?

The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(1-ethylpiperidin-4-yl)oxyphenyl]pyridin-2-amine (CID 142774225) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(1-ethylpiperidin-4-yl)oxyphenyl]pyridin-2-amine.

What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(1-ethylpiperidin-4-yl)oxyphenyl]pyridin-2-amine?

The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(1-ethylpiperidin-4-yl)oxyphenyl]pyridin-2-amine is CCN1CCC(Oc2ccc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cc2)CC1.

What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(1-ethylpiperidin-4-yl)oxyphenyl]pyridin-2-amine?

The InChIKey is VHQMSUYVLQWPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2FN3O2/c1-3-32-12-10-20(11-13-32)34-19-6-4-17(5-7-19)18-14-23(26(30)31-15-18)33-16(2)24-21(27)8-9-22(29)25(24)28/h4-9,14-16,20H,3,10-13H2,1-2H3,(H2,30,31).

What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(1-ethylpiperidin-4-yl)oxyphenyl]pyridin-2-amine?

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(1-ethylpiperidin-4-yl)oxyphenyl]pyridin-2-amine has a molecular weight of 504.43 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(1-ethylpiperidin-4-yl)oxyphenyl]pyridin-2-amine is sourced from PubChem (CID 142774225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).