2-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]propan-2-ol

C21H20Cl2FN3O2 — CID 58688097

About 2-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]propan-2-ol

2-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]propan-2-ol (PubChem CID 58688097) has the molecular formula C21H20Cl2FN3O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is 2-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]propan-2-ol
• PubChem CID: 58688097
• Molecular Formula: C21H20Cl2FN3O2
• Molecular Weight: 436.31 g/mol
• Exact Mass: 435.09
• IUPAC Name: 2-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]propan-2-ol
• SMILES: CC(Oc1cc(-c2ccc(C(C)(C)O)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C21H20Cl2FN3O2/c1-11(18-14(22)5-6-15(24)19(18)23)29-16-8-13(10-27-20(16)25)12-4-7-17(26-9-12)21(2,3)28/h4-11,28H,1-3H3,(H2,25,27)
• InChIKey: MPAIJTOGBQYNPW-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 81.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.31
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
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 2-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]propan-2-ol?

The IUPAC name of 2-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]propan-2-ol (CID 58688097) is 2-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]propan-2-ol.

What is the SMILES notation for 2-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]propan-2-ol?

The canonical SMILES for 2-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]propan-2-ol is CC(Oc1cc(-c2ccc(C(C)(C)O)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 2-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]propan-2-ol?

The InChIKey is MPAIJTOGBQYNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FN3O2/c1-11(18-14(22)5-6-15(24)19(18)23)29-16-8-13(10-27-20(16)25)12-4-7-17(26-9-12)21(2,3)28/h4-11,28H,1-3H3,(H2,25,27).

What are the key properties of 2-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]propan-2-ol?

2-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]propan-2-ol has a molecular weight of 436.31 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 58688097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).