[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methoxyphenyl]-piperazin-1-ylmethanone

C25H25Cl2FN4O3 — CID 58688179

About [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methoxyphenyl]-piperazin-1-ylmethanone

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methoxyphenyl]-piperazin-1-ylmethanone (PubChem CID 58688179) has the molecular formula C25H25Cl2FN4O3 and a molecular weight of 519.40 g/mol. Its IUPAC name is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methoxyphenyl]-piperazin-1-ylmethanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methoxyphenyl]-piperazin-1-ylmethanone
• PubChem CID: 58688179
• Molecular Formula: C25H25Cl2FN4O3
• Molecular Weight: 519.40 g/mol
• Exact Mass: 518.13
• IUPAC Name: [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methoxyphenyl]-piperazin-1-ylmethanone
• SMILES: COc1cc(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)ccc1C(=O)N1CCNCC1
• InChI: InChI=1S/C25H25Cl2FN4O3/c1-14(22-18(26)5-6-19(28)23(22)27)35-21-12-16(13-31-24(21)29)15-3-4-17(20(11-15)34-2)25(33)32-9-7-30-8-10-32/h3-6,11-14,30H,7-10H2,1-2H3,(H2,29,31)
• InChIKey: JSFFLESDVUGLGQ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 89.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.40
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
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]-2-methoxyphenyl]-piperazin-1-ylmethanone?

The IUPAC name of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methoxyphenyl]-piperazin-1-ylmethanone (CID 58688179) is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methoxyphenyl]-piperazin-1-ylmethanone.

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

The canonical SMILES for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methoxyphenyl]-piperazin-1-ylmethanone is COc1cc(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)ccc1C(=O)N1CCNCC1.

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

The InChIKey is JSFFLESDVUGLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2FN4O3/c1-14(22-18(26)5-6-19(28)23(22)27)35-21-12-16(13-31-24(21)29)15-3-4-17(20(11-15)34-2)25(33)32-9-7-30-8-10-32/h3-6,11-14,30H,7-10H2,1-2H3,(H2,29,31).

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

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methoxyphenyl]-piperazin-1-ylmethanone has a molecular weight of 519.40 g/mol, XLogP of 4.97, 6 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]-2-methoxyphenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 58688179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).