4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-ethylbenzamide

C22H20Cl2FN3O2 — CID 58885740

About 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-ethylbenzamide

4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-ethylbenzamide (PubChem CID 58885740) has the molecular formula C22H20Cl2FN3O2 and a molecular weight of 448.33 g/mol. Its IUPAC name is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-ethylbenzamide.

Molecular Properties

• Compound Name: 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-ethylbenzamide
• PubChem CID: 58885740
• Molecular Formula: C22H20Cl2FN3O2
• Molecular Weight: 448.33 g/mol
• Exact Mass: 447.09
• IUPAC Name: 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-ethylbenzamide
• SMILES: CCNC(=O)c1ccc(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)cc1
• InChI: InChI=1S/C22H20Cl2FN3O2/c1-3-27-22(29)14-6-4-13(5-7-14)15-10-18(21(26)28-11-15)30-12(2)19-16(23)8-9-17(25)20(19)24/h4-12H,3H2,1-2H3,(H2,26,28)(H,27,29)
• InChIKey: BVEGQMUAJLMQBP-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 77.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.33
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-ethylbenzamide?

The IUPAC name of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-ethylbenzamide (CID 58885740) is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-ethylbenzamide.

What is the SMILES notation for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-ethylbenzamide?

The canonical SMILES for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-ethylbenzamide is CCNC(=O)c1ccc(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)cc1.

What is the InChIKey of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-ethylbenzamide?

The InChIKey is BVEGQMUAJLMQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FN3O2/c1-3-27-22(29)14-6-4-13(5-7-14)15-10-18(21(26)28-11-15)30-12(2)19-16(23)8-9-17(25)20(19)24/h4-12H,3H2,1-2H3,(H2,26,28)(H,27,29).

What are the key properties of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-ethylbenzamide?

4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-ethylbenzamide has a molecular weight of 448.33 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-ethylbenzamide is sourced from PubChem (CID 58885740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).