About 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 59410702) has the molecular formula C24H23ClF3N5O2
and a molecular weight of 505.93 g/mol. Its IUPAC name is 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile.
Molecular Properties
| Compound Name | 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile |
|---|
| PubChem CID | 59410702 |
|---|
| Molecular Formula | C24H23ClF3N5O2 |
|---|
| Molecular Weight | 505.93 g/mol |
|---|
| Exact Mass | 505.15 |
|---|
| IUPAC Name | 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile |
|---|
| SMILES | Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(C(=O)CCl)CC4)c(C(F)(F)F)c3)cc21 |
|---|
| InChI | InChI=1S/C24H23ClF3N5O2/c1-32-14-30-23-19(13-29)31-18(11-20(23)32)16-2-3-21(17(10-16)24(26,27)28)35-9-6-15-4-7-33(8-5-15)22(34)12-25/h2-3,10-11,14-15H,4-9,12H2,1H3 |
|---|
| InChIKey | FOLBQRFCPHSCKA-UHFFFAOYSA-N |
|---|
| XLogP | 4.77 |
|---|
| TPSA | 84.04 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 505.93 |
| LogP ≤ 5 | 4.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Analyze 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-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 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile (CID 59410702) is 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile is Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(C(=O)CCl)CC4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is FOLBQRFCPHSCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O2/c1-32-14-30-23-19(13-29)31-18(11-20(23)32)16-2-3-21(17(10-16)24(26,27)28)35-9-6-15-4-7-33(8-5-15)22(34)12-25/h2-3,10-11,14-15H,4-9,12H2,1H3.
What are the key properties of 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 505.93 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 59410702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).