[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone

C27H29Cl2FN4O3 — CID 58886040

About [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone (PubChem CID 58886040) 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]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
• PubChem CID: 58886040
• 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]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
• SMILES: COCCN1CCN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cc2)CC1
• InChI: InChI=1S/C27H29Cl2FN4O3/c1-17(24-21(28)7-8-22(30)25(24)29)37-23-15-20(16-32-26(23)31)18-3-5-19(6-4-18)27(35)34-11-9-33(10-12-34)13-14-36-2/h3-8,15-17H,9-14H2,1-2H3,(H2,31,32)
• InChIKey: DUKMWDAKFYYBSC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 80.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.46
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
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]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?

The IUPAC name of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone (CID 58886040) is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone is COCCN1CCN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cc2)CC1.

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

The InChIKey is DUKMWDAKFYYBSC-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(16-32-26(23)31)18-3-5-19(6-4-18)27(35)34-11-9-33(10-12-34)13-14-36-2/h3-8,15-17H,9-14H2,1-2H3,(H2,31,32).

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

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone has a molecular weight of 547.46 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 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]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58886040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).