3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine

C25H27Cl2FN4O2 — CID 58688094

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine (PubChem CID 58688094) has the molecular formula C25H27Cl2FN4O2 and a molecular weight of 505.42 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine
• PubChem CID: 58688094
• Molecular Formula: C25H27Cl2FN4O2
• Molecular Weight: 505.42 g/mol
• Exact Mass: 504.15
• IUPAC Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine
• SMILES: CC(Oc1cc(-c2ccc(OCCC3CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C25H27Cl2FN4O2/c1-15(23-19(26)3-4-20(28)24(23)27)34-21-12-18(14-32-25(21)29)17-2-5-22(31-13-17)33-11-8-16-6-9-30-10-7-16/h2-5,12-16,30H,6-11H2,1H3,(H2,29,32)
• InChIKey: QWJMUUVFRIETBY-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 82.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.42
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine?

The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine (CID 58688094) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine.

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

The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine is CC(Oc1cc(-c2ccc(OCCC3CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine?

The InChIKey is QWJMUUVFRIETBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2FN4O2/c1-15(23-19(26)3-4-20(28)24(23)27)34-21-12-18(14-32-25(21)29)17-2-5-22(31-13-17)33-11-8-16-6-9-30-10-7-16/h2-5,12-16,30H,6-11H2,1H3,(H2,29,32).

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

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine has a molecular weight of 505.42 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 58688094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).