About [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 24959293) has the molecular formula C24H24Cl2FN5O2
and a molecular weight of 504.39 g/mol. Its IUPAC name is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone |
|---|
| PubChem CID | 24959293 |
|---|
| Molecular Formula | C24H24Cl2FN5O2 |
|---|
| Molecular Weight | 504.39 g/mol |
|---|
| Exact Mass | 503.13 |
|---|
| IUPAC Name | [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone |
|---|
| SMILES | CC(Oc1cc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl |
|---|
| InChI | InChI=1S/C24H24Cl2FN5O2/c1-14(21-17(25)7-8-18(27)22(21)26)34-20-13-19(29-30-23(20)28)15-3-5-16(6-4-15)24(33)32-11-9-31(2)10-12-32/h3-8,13-14H,9-12H2,1-2H3,(H2,28,30) |
|---|
| InChIKey | BLTWULMCONVFCC-UHFFFAOYSA-N |
|---|
| XLogP | 4.70 |
|---|
| TPSA | 84.58 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 504.39 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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]pyridazin-3-yl]phenyl]-(4-methylpiperazin-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]pyridazin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 24959293) is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CC(Oc1cc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is BLTWULMCONVFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2FN5O2/c1-14(21-17(25)7-8-18(27)22(21)26)34-20-13-19(29-30-23(20)28)15-3-5-16(6-4-15)24(33)32-11-9-31(2)10-12-32/h3-8,13-14H,9-12H2,1-2H3,(H2,28,30).
What are the key properties of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 504.39 g/mol, XLogP of 4.70, 5 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]pyridazin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 24959293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).