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

C26H26Cl2F2N4O2 — CID 21110863

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

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-fluorophenyl]-(2,2-dimethylpiperazin-1-yl)methanone (PubChem CID 21110863) has the molecular formula C26H26Cl2F2N4O2 and a molecular weight of 535.42 g/mol. Its IUPAC name is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-fluorophenyl]-(2,2-dimethylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-fluorophenyl]-(2,2-dimethylpiperazin-1-yl)methanone
• PubChem CID: 21110863
• Molecular Formula: C26H26Cl2F2N4O2
• Molecular Weight: 535.42 g/mol
• Exact Mass: 534.14
• IUPAC Name: [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-fluorophenyl]-(2,2-dimethylpiperazin-1-yl)methanone
• SMILES: CC(Oc1cc(-c2ccc(C(=O)N3CCNCC3(C)C)c(F)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C26H26Cl2F2N4O2/c1-14(22-18(27)6-7-19(29)23(22)28)36-21-11-16(12-33-24(21)31)15-4-5-17(20(30)10-15)25(35)34-9-8-32-13-26(34,2)3/h4-7,10-12,14,32H,8-9,13H2,1-3H3,(H2,31,33)
• InChIKey: XKNINUBHMGWYIV-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 80.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.42
LogP ≤ 5	5.88
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]-2-fluorophenyl]-(2,2-dimethylpiperazin-1-yl)methanone?

The IUPAC name of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-fluorophenyl]-(2,2-dimethylpiperazin-1-yl)methanone (CID 21110863) is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-fluorophenyl]-(2,2-dimethylpiperazin-1-yl)methanone.

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

The canonical SMILES for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-fluorophenyl]-(2,2-dimethylpiperazin-1-yl)methanone is CC(Oc1cc(-c2ccc(C(=O)N3CCNCC3(C)C)c(F)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

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

The InChIKey is XKNINUBHMGWYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F2N4O2/c1-14(22-18(27)6-7-19(29)23(22)28)36-21-11-16(12-33-24(21)31)15-4-5-17(20(30)10-15)25(35)34-9-8-32-13-26(34,2)3/h4-7,10-12,14,32H,8-9,13H2,1-3H3,(H2,31,33).

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

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-fluorophenyl]-(2,2-dimethylpiperazin-1-yl)methanone has a molecular weight of 535.42 g/mol, XLogP of 5.88, 5 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]-2-fluorophenyl]-(2,2-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 21110863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).