About 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)-3-fluorobenzonitrile
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)-3-fluorobenzonitrile (PubChem CID 164565664) has the molecular formula C23H17Cl2F2N5O
and a molecular weight of 488.33 g/mol. Its IUPAC name is 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)-3-fluorobenzonitrile.
Molecular Properties
| Compound Name | 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)-3-fluorobenzonitrile |
|---|
| PubChem CID | 164565664 |
|---|
| Molecular Formula | C23H17Cl2F2N5O |
|---|
| Molecular Weight | 488.33 g/mol |
|---|
| Exact Mass | 487.08 |
|---|
| IUPAC Name | 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)-3-fluorobenzonitrile |
|---|
| SMILES | [H]/N=C(\c1cc(F)c(N2CCC2)c(C#N)c1)c1cc(OCc2c(Cl)cncc2Cl)c(F)cc1N |
|---|
| InChI | InChI=1S/C23H17Cl2F2N5O/c24-16-9-31-10-17(25)15(16)11-33-21-6-14(20(29)7-18(21)26)22(30)12-4-13(8-28)23(19(27)5-12)32-2-1-3-32/h4-7,9-10,30H,1-3,11,29H2/b30-22+ |
|---|
| InChIKey | VMTNAIUPKQIXFV-JBASAIQMSA-N |
|---|
| XLogP | 5.33 |
|---|
| TPSA | 99.02 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 488.33 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Analyze 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)-3-fluorobenzonitrile 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 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)-3-fluorobenzonitrile?
The IUPAC name of 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)-3-fluorobenzonitrile (CID 164565664) is 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)-3-fluorobenzonitrile.
What is the SMILES notation for 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)-3-fluorobenzonitrile?
The canonical SMILES for 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)-3-fluorobenzonitrile is [H]/N=C(\c1cc(F)c(N2CCC2)c(C#N)c1)c1cc(OCc2c(Cl)cncc2Cl)c(F)cc1N.
What is the InChIKey of 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)-3-fluorobenzonitrile?
The InChIKey is VMTNAIUPKQIXFV-JBASAIQMSA-N. The full InChI is InChI=1S/C23H17Cl2F2N5O/c24-16-9-31-10-17(25)15(16)11-33-21-6-14(20(29)7-18(21)26)22(30)12-4-13(8-28)23(19(27)5-12)32-2-1-3-32/h4-7,9-10,30H,1-3,11,29H2/b30-22+.
What are the key properties of 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)-3-fluorobenzonitrile?
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)-3-fluorobenzonitrile has a molecular weight of 488.33 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)-3-fluorobenzonitrile is sourced from PubChem (CID 164565664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).