About 1-[1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1,6-naphthyridin-4-one
1-[1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1,6-naphthyridin-4-one (PubChem CID 176540834) has the molecular formula C23H11F6N5O2
and a molecular weight of 503.36 g/mol. Its IUPAC name is 1-[1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1,6-naphthyridin-4-one.
Molecular Properties
| Compound Name | 1-[1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1,6-naphthyridin-4-one |
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| PubChem CID | 176540834 |
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| Molecular Formula | C23H11F6N5O2 |
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| Molecular Weight | 503.36 g/mol |
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| Exact Mass | 503.08 |
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| IUPAC Name | 1-[1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1,6-naphthyridin-4-one |
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| SMILES | O=C=C1NC=Cc2c1cccc2-n1ncc(-n2ccc(=O)c3c(C(F)(F)F)nccc32)c1C(F)(F)F |
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| InChI | InChI=1S/C23H11F6N5O2/c24-22(25,26)20-19-16(5-8-31-20)33(9-6-18(19)36)17-10-32-34(21(17)23(27,28)29)15-3-1-2-12-13(15)4-7-30-14(12)11-35/h1-10,30H |
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| InChIKey | MRPVLLAEZVWTDV-UHFFFAOYSA-N |
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| XLogP | 4.36 |
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| TPSA | 81.81 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.36 |
| LogP ≤ 5 | 4.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ketene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1,6-naphthyridin-4-one?
The IUPAC name of 1-[1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1,6-naphthyridin-4-one (CID 176540834) is 1-[1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1,6-naphthyridin-4-one.
What is the SMILES notation for 1-[1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1,6-naphthyridin-4-one?
The canonical SMILES for 1-[1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1,6-naphthyridin-4-one is O=C=C1NC=Cc2c1cccc2-n1ncc(-n2ccc(=O)c3c(C(F)(F)F)nccc32)c1C(F)(F)F.
What is the InChIKey of 1-[1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1,6-naphthyridin-4-one?
The InChIKey is MRPVLLAEZVWTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11F6N5O2/c24-22(25,26)20-19-16(5-8-31-20)33(9-6-18(19)36)17-10-32-34(21(17)23(27,28)29)15-3-1-2-12-13(15)4-7-30-14(12)11-35/h1-10,30H.
What are the key properties of 1-[1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1,6-naphthyridin-4-one?
1-[1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1,6-naphthyridin-4-one has a molecular weight of 503.36 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1,6-naphthyridin-4-one is sourced from PubChem (CID 176540834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).