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

C27H29Cl2FN4O3 — CID 58886373

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

4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 58886373) has the molecular formula C27H29Cl2FN4O3 and a molecular weight of 547.46 g/mol. Its IUPAC name is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 58886373
• Molecular Formula: C27H29Cl2FN4O3
• Molecular Weight: 547.46 g/mol
• Exact Mass: 546.16
• IUPAC Name: 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: CC(Oc1cc(-c2ccc(C(=O)NCCCN3CCOCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C27H29Cl2FN4O3/c1-17(24-21(28)7-8-22(30)25(24)29)37-23-15-20(16-33-26(23)31)18-3-5-19(6-4-18)27(35)32-9-2-10-34-11-13-36-14-12-34/h3-8,15-17H,2,9-14H2,1H3,(H2,31,33)(H,32,35)
• InChIKey: PRHOMYKTFCEAKB-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 89.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.46
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 58886373) is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide.

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

The canonical SMILES for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide is CC(Oc1cc(-c2ccc(C(=O)NCCCN3CCOCC3)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-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is PRHOMYKTFCEAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2FN4O3/c1-17(24-21(28)7-8-22(30)25(24)29)37-23-15-20(16-33-26(23)31)18-3-5-19(6-4-18)27(35)32-9-2-10-34-11-13-36-14-12-34/h3-8,15-17H,2,9-14H2,1H3,(H2,31,33)(H,32,35).

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

4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 547.46 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 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-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 58886373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).