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

C26H26Cl3FN4O2 — CID 21110862

IUPAC[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-chlorophenyl]-(2,2-dimethylpiperazin-1-yl)methanone
SMILESCC(Oc1cc(-c2ccc(C(=O)N3CCNCC3(C)C)c(Cl)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H26Cl3FN4O2/c1-14(22-18(27)6-7-20(30)23(22)29)36-21-11-16(12-33-24(21)31)15-4-5-17(19(28)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)
InChIKeyVHBOTKKZNWRACT-UHFFFAOYSA-N
MW551.88 g/mol
LogP6.39
Rot. Bonds5

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

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-chlorophenyl]-(2,2-dimethylpiperazin-1-yl)methanone (PubChem CID 21110862) has the molecular formula C26H26Cl3FN4O2 and a molecular weight of 551.88 g/mol. Its IUPAC name is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-chlorophenyl]-(2,2-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-chlorophenyl]-(2,2-dimethylpiperazin-1-yl)methanone
PubChem CID21110862
Molecular FormulaC26H26Cl3FN4O2
Molecular Weight551.88 g/mol
Exact Mass550.11
IUPAC Name[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-chlorophenyl]-(2,2-dimethylpiperazin-1-yl)methanone
SMILESCC(Oc1cc(-c2ccc(C(=O)N3CCNCC3(C)C)c(Cl)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H26Cl3FN4O2/c1-14(22-18(27)6-7-20(30)23(22)29)36-21-11-16(12-33-24(21)31)15-4-5-17(19(28)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)
InChIKeyVHBOTKKZNWRACT-UHFFFAOYSA-N
XLogP6.39
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.88
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-chlorophenyl]-(2,2-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-chlorophenyl]-(2,2-dimethylpiperazin-1-yl)methanone (CID 21110862) is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-chlorophenyl]-(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-chlorophenyl]-(2,2-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-chlorophenyl]-(2,2-dimethylpiperazin-1-yl)methanone is CC(Oc1cc(-c2ccc(C(=O)N3CCNCC3(C)C)c(Cl)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-chlorophenyl]-(2,2-dimethylpiperazin-1-yl)methanone?
The InChIKey is VHBOTKKZNWRACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl3FN4O2/c1-14(22-18(27)6-7-20(30)23(22)29)36-21-11-16(12-33-24(21)31)15-4-5-17(19(28)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-chlorophenyl]-(2,2-dimethylpiperazin-1-yl)methanone?
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-chlorophenyl]-(2,2-dimethylpiperazin-1-yl)methanone has a molecular weight of 551.88 g/mol, XLogP of 6.39, 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-chlorophenyl]-(2,2-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 21110862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).