4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide

C28H24Cl2FN3O4 — CID 58886449

About 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide

4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide (PubChem CID 58886449) has the molecular formula C28H24Cl2FN3O4 and a molecular weight of 556.42 g/mol. Its IUPAC name is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide
• PubChem CID: 58886449
• Molecular Formula: C28H24Cl2FN3O4
• Molecular Weight: 556.42 g/mol
• Exact Mass: 555.11
• IUPAC Name: 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide
• SMILES: COc1cc(CNC(=O)c2ccc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cc2)ccc1O
• InChI: InChI=1S/C28H24Cl2FN3O4/c1-15(25-20(29)8-9-21(31)26(25)30)38-24-12-19(14-33-27(24)32)17-4-6-18(7-5-17)28(36)34-13-16-3-10-22(35)23(11-16)37-2/h3-12,14-15,35H,13H2,1-2H3,(H2,32,33)(H,34,36)
• InChIKey: KNFHBRJREPOIFQ-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 106.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.42
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
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 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide?

The IUPAC name of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide (CID 58886449) is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide.

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

The canonical SMILES for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide is COc1cc(CNC(=O)c2ccc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cc2)ccc1O.

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

The InChIKey is KNFHBRJREPOIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2FN3O4/c1-15(25-20(29)8-9-21(31)26(25)30)38-24-12-19(14-33-27(24)32)17-4-6-18(7-5-17)28(36)34-13-16-3-10-22(35)23(11-16)37-2/h3-12,14-15,35H,13H2,1-2H3,(H2,32,33)(H,34,36).

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

4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide has a molecular weight of 556.42 g/mol, XLogP of 6.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 58886449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).