About 1-methyl-6-[4-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
1-methyl-6-[4-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 46842774) has the molecular formula C28H31F3N6O2
and a molecular weight of 540.59 g/mol. Its IUPAC name is 1-methyl-6-[4-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile.
Molecular Properties
| Compound Name | 1-methyl-6-[4-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile |
|---|
| PubChem CID | 46842774 |
|---|
| Molecular Formula | C28H31F3N6O2 |
|---|
| Molecular Weight | 540.59 g/mol |
|---|
| Exact Mass | 540.25 |
|---|
| IUPAC Name | 1-methyl-6-[4-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile |
|---|
| SMILES | Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(C(=O)CN5CCCC5)CC4)c(C(F)(F)F)c3)cc21 |
|---|
| InChI | InChI=1S/C28H31F3N6O2/c1-35-18-33-27-23(16-32)34-22(15-24(27)35)20-4-5-25(21(14-20)28(29,30)31)39-13-8-19-6-11-37(12-7-19)26(38)17-36-9-2-3-10-36/h4-5,14-15,18-19H,2-3,6-13,17H2,1H3 |
|---|
| InChIKey | IMMVNRNLZPRMSJ-UHFFFAOYSA-N |
|---|
| XLogP | 4.63 |
|---|
| TPSA | 87.28 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 540.59 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 1-methyl-6-[4-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[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 1-methyl-6-[4-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 1-methyl-6-[4-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (CID 46842774) is 1-methyl-6-[4-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 1-methyl-6-[4-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 1-methyl-6-[4-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(C(=O)CN5CCCC5)CC4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 1-methyl-6-[4-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is IMMVNRNLZPRMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O2/c1-35-18-33-27-23(16-32)34-22(15-24(27)35)20-4-5-25(21(14-20)28(29,30)31)39-13-8-19-6-11-37(12-7-19)26(38)17-36-9-2-3-10-36/h4-5,14-15,18-19H,2-3,6-13,17H2,1H3.
What are the key properties of 1-methyl-6-[4-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
1-methyl-6-[4-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 540.59 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 46842774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).