About 7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 153238800) has the molecular formula C25H23F3N6O
and a molecular weight of 480.49 g/mol. Its IUPAC name is 7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one.
Molecular Properties
| Compound Name | 7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one |
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| PubChem CID | 153238800 |
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| Molecular Formula | C25H23F3N6O |
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| Molecular Weight | 480.49 g/mol |
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| Exact Mass | 480.19 |
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| IUPAC Name | 7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one |
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| SMILES | Cc1nccn1Cc1cc2c(c(-c3cn(C)nc3C(F)(F)F)c1)CCN(Cc1ccccn1)C2=O |
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| InChI | InChI=1S/C25H23F3N6O/c1-16-29-8-10-33(16)13-17-11-20(22-15-32(2)31-23(22)25(26,27)28)19-6-9-34(24(35)21(19)12-17)14-18-5-3-4-7-30-18/h3-5,7-8,10-12,15H,6,9,13-14H2,1-2H3 |
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| InChIKey | WRAJXTAYFDNAPQ-UHFFFAOYSA-N |
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| XLogP | 4.25 |
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| TPSA | 68.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 480.49 |
| LogP ≤ 5 | 4.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one (CID 153238800) is 7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one is Cc1nccn1Cc1cc2c(c(-c3cn(C)nc3C(F)(F)F)c1)CCN(Cc1ccccn1)C2=O.
What is the InChIKey of 7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is WRAJXTAYFDNAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O/c1-16-29-8-10-33(16)13-17-11-20(22-15-32(2)31-23(22)25(26,27)28)19-6-9-34(24(35)21(19)12-17)14-18-5-3-4-7-30-18/h3-5,7-8,10-12,15H,6,9,13-14H2,1-2H3.
What are the key properties of 7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one?
7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 480.49 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 153238800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).