About 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyridine-3-carbonitrile
2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyridine-3-carbonitrile (PubChem CID 171743564) has the molecular formula C26H20F2N6O
and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyridine-3-carbonitrile |
|---|
| PubChem CID | 171743564 |
|---|
| Molecular Formula | C26H20F2N6O |
|---|
| Molecular Weight | 470.48 g/mol |
|---|
| Exact Mass | 470.17 |
|---|
| IUPAC Name | 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyridine-3-carbonitrile |
|---|
| SMILES | [C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)c(C#N)cc2-c2cc3onc(C)c3cc2F)cc1F |
|---|
| InChI | InChI=1S/C26H20F2N6O/c1-14-18-11-21(27)19(12-24(18)35-33-14)20-9-16(13-29)26(34-7-5-17(30)6-8-34)32-25(20)15-3-4-23(31-2)22(28)10-15/h3-4,9-12,17H,5-8,30H2,1H3 |
|---|
| InChIKey | APQGSYIDDVYOFK-UHFFFAOYSA-N |
|---|
| XLogP | 5.49 |
|---|
| TPSA | 96.33 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 470.48 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyridine-3-carbonitrile 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 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyridine-3-carbonitrile (CID 171743564) is 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyridine-3-carbonitrile is [C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)c(C#N)cc2-c2cc3onc(C)c3cc2F)cc1F.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyridine-3-carbonitrile?
The InChIKey is APQGSYIDDVYOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N6O/c1-14-18-11-21(27)19(12-24(18)35-33-14)20-9-16(13-29)26(34-7-5-17(30)6-8-34)32-25(20)15-3-4-23(31-2)22(28)10-15/h3-4,9-12,17H,5-8,30H2,1H3.
What are the key properties of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyridine-3-carbonitrile?
2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyridine-3-carbonitrile has a molecular weight of 470.48 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 171743564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).