About 4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]phenyl]-2-fluorophenyl]-2,6-difluorobenzonitrile
4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]phenyl]-2-fluorophenyl]-2,6-difluorobenzonitrile (PubChem CID 58383616) has the molecular formula C36H26F6N2O
and a molecular weight of 616.61 g/mol. Its IUPAC name is 4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]phenyl]-2-fluorophenyl]-2,6-difluorobenzonitrile.
Molecular Properties
| Compound Name | 4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]phenyl]-2-fluorophenyl]-2,6-difluorobenzonitrile |
|---|
| PubChem CID | 58383616 |
|---|
| Molecular Formula | C36H26F6N2O |
|---|
| Molecular Weight | 616.61 g/mol |
|---|
| Exact Mass | 616.19 |
|---|
| IUPAC Name | 4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]phenyl]-2-fluorophenyl]-2,6-difluorobenzonitrile |
|---|
| SMILES | CCCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(C#N)c(F)c5)c(F)c4)cc3)c(F)c2)nc1 |
|---|
| InChI | InChI=1S/C36H26F6N2O/c1-2-3-4-5-22-6-15-35(44-21-22)25-10-14-30(34(40)17-25)36(41,42)45-27-11-7-23(8-12-27)24-9-13-28(31(37)16-24)26-18-32(38)29(20-43)33(39)19-26/h6-19,21H,2-5H2,1H3 |
|---|
| InChIKey | OOBRWHXMRUWNKX-UHFFFAOYSA-N |
|---|
| XLogP | 10.37 |
|---|
| TPSA | 45.91 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 45 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 616.61 |
| LogP ≤ 5 | 10.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]phenyl]-2-fluorophenyl]-2,6-difluorobenzonitrile 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-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]phenyl]-2-fluorophenyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]phenyl]-2-fluorophenyl]-2,6-difluorobenzonitrile (CID 58383616) is 4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]phenyl]-2-fluorophenyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]phenyl]-2-fluorophenyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]phenyl]-2-fluorophenyl]-2,6-difluorobenzonitrile is CCCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(C#N)c(F)c5)c(F)c4)cc3)c(F)c2)nc1.
What is the InChIKey of 4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]phenyl]-2-fluorophenyl]-2,6-difluorobenzonitrile?
The InChIKey is OOBRWHXMRUWNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F6N2O/c1-2-3-4-5-22-6-15-35(44-21-22)25-10-14-30(34(40)17-25)36(41,42)45-27-11-7-23(8-12-27)24-9-13-28(31(37)16-24)26-18-32(38)29(20-43)33(39)19-26/h6-19,21H,2-5H2,1H3.
What are the key properties of 4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]phenyl]-2-fluorophenyl]-2,6-difluorobenzonitrile?
4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]phenyl]-2-fluorophenyl]-2,6-difluorobenzonitrile has a molecular weight of 616.61 g/mol, XLogP of 10.37, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]phenyl]-2-fluorophenyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 58383616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).