About 1-[4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazol-1-ylethanone
1-[4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazol-1-ylethanone (PubChem CID 118396244) has the molecular formula C25H28F3N7O2
and a molecular weight of 515.54 g/mol. Its IUPAC name is 1-[4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazol-1-ylethanone.
Molecular Properties
| Compound Name | 1-[4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazol-1-ylethanone |
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| PubChem CID | 118396244 |
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| Molecular Formula | C25H28F3N7O2 |
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| Molecular Weight | 515.54 g/mol |
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| Exact Mass | 515.23 |
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| IUPAC Name | 1-[4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazol-1-ylethanone |
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| SMILES | COc1ncc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)Cn5cccn5)C(C)C4)c3C2)cn1 |
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| InChI | InChI=1S/C25H28F3N7O2/c1-17-14-33(10-11-35(17)23(36)16-34-8-3-7-31-34)22-5-4-21(25(26,27)28)19-6-9-32(15-20(19)22)18-12-29-24(37-2)30-13-18/h3-5,7-8,12-13,17H,6,9-11,14-16H2,1-2H3 |
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| InChIKey | CHOIAOJEFRZSTR-UHFFFAOYSA-N |
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| XLogP | 3.00 |
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| TPSA | 79.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.54 |
| LogP ≤ 5 | 3.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 1-[4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazol-1-ylethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazol-1-ylethanone (CID 118396244) is 1-[4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazol-1-ylethanone is COc1ncc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)Cn5cccn5)C(C)C4)c3C2)cn1.
What is the InChIKey of 1-[4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazol-1-ylethanone?
The InChIKey is CHOIAOJEFRZSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O2/c1-17-14-33(10-11-35(17)23(36)16-34-8-3-7-31-34)22-5-4-21(25(26,27)28)19-6-9-32(15-20(19)22)18-12-29-24(37-2)30-13-18/h3-5,7-8,12-13,17H,6,9-11,14-16H2,1-2H3.
What are the key properties of 1-[4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazol-1-ylethanone?
1-[4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazol-1-ylethanone has a molecular weight of 515.54 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 118396244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).