About 1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 46842745) has the molecular formula C27H25F3N6O
and a molecular weight of 506.53 g/mol. Its IUPAC name is 1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile.
Molecular Properties
| Compound Name | 1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile |
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| PubChem CID | 46842745 |
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| Molecular Formula | C27H25F3N6O |
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| Molecular Weight | 506.53 g/mol |
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| Exact Mass | 506.20 |
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| IUPAC Name | 1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile |
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| SMILES | Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(c5ccccn5)CC4)c(C(F)(F)F)c3)cc21 |
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| InChI | InChI=1S/C27H25F3N6O/c1-35-17-33-26-22(16-31)34-21(15-23(26)35)19-5-6-24(20(14-19)27(28,29)30)37-13-9-18-7-11-36(12-8-18)25-4-2-3-10-32-25/h2-6,10,14-15,17-18H,7-9,11-13H2,1H3 |
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| InChIKey | RXAGGWJDFRXDLD-UHFFFAOYSA-N |
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| XLogP | 5.61 |
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| TPSA | 79.86 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.53 |
| LogP ≤ 5 | 5.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (CID 46842745) is 1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-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-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(c5ccccn5)CC4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is RXAGGWJDFRXDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O/c1-35-17-33-26-22(16-31)34-21(15-23(26)35)19-5-6-24(20(14-19)27(28,29)30)37-13-9-18-7-11-36(12-8-18)25-4-2-3-10-32-25/h2-6,10,14-15,17-18H,7-9,11-13H2,1H3.
What are the key properties of 1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 506.53 g/mol, XLogP of 5.61, 6 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-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 46842745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).