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

C27H23Cl2FN4O2 — CID 58885899

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

4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(2-pyridin-3-ylethyl)benzamide (PubChem CID 58885899) has the molecular formula C27H23Cl2FN4O2 and a molecular weight of 525.41 g/mol. Its IUPAC name is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(2-pyridin-3-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(2-pyridin-3-ylethyl)benzamide
• PubChem CID: 58885899
• Molecular Formula: C27H23Cl2FN4O2
• Molecular Weight: 525.41 g/mol
• Exact Mass: 524.12
• IUPAC Name: 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(2-pyridin-3-ylethyl)benzamide
• SMILES: CC(Oc1cc(-c2ccc(C(=O)NCCc3cccnc3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C27H23Cl2FN4O2/c1-16(24-21(28)8-9-22(30)25(24)29)36-23-13-20(15-34-26(23)31)18-4-6-19(7-5-18)27(35)33-12-10-17-3-2-11-32-14-17/h2-9,11,13-16H,10,12H2,1H3,(H2,31,34)(H,33,35)
• InChIKey: PMQBNBUWVOPCGZ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 90.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.41
LogP ≤ 5	6.28
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 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(2-pyridin-3-ylethyl)benzamide?

The IUPAC name of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(2-pyridin-3-ylethyl)benzamide (CID 58885899) is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(2-pyridin-3-ylethyl)benzamide.

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

The canonical SMILES for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(2-pyridin-3-ylethyl)benzamide is CC(Oc1cc(-c2ccc(C(=O)NCCc3cccnc3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.

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

The InChIKey is PMQBNBUWVOPCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2FN4O2/c1-16(24-21(28)8-9-22(30)25(24)29)36-23-13-20(15-34-26(23)31)18-4-6-19(7-5-18)27(35)33-12-10-17-3-2-11-32-14-17/h2-9,11,13-16H,10,12H2,1H3,(H2,31,34)(H,33,35).

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

4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(2-pyridin-3-ylethyl)benzamide has a molecular weight of 525.41 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2-pyridin-3-ylethyl)benzamide is sourced from PubChem (CID 58885899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).