About 8-[[5-chloro-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
8-[[5-chloro-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 58336597) has the molecular formula C20H19ClF2N6O
and a molecular weight of 432.86 g/mol. Its IUPAC name is 8-[[5-chloro-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one.
Molecular Properties
| Compound Name | 8-[[5-chloro-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one |
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| PubChem CID | 58336597 |
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| Molecular Formula | C20H19ClF2N6O |
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| Molecular Weight | 432.86 g/mol |
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| Exact Mass | 432.13 |
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| IUPAC Name | 8-[[5-chloro-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one |
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| SMILES | Cc1nn(C(F)F)cc1Nc1cc(Nc2cccc3c2C(=O)N(C)CC3)c(Cl)cn1 |
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| InChI | InChI=1S/C20H19ClF2N6O/c1-11-16(10-29(27-11)20(22)23)26-17-8-15(13(21)9-24-17)25-14-5-3-4-12-6-7-28(2)19(30)18(12)14/h3-5,8-10,20H,6-7H2,1-2H3,(H2,24,25,26) |
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| InChIKey | FROHZMSOESCJNK-UHFFFAOYSA-N |
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| XLogP | 4.75 |
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| TPSA | 75.08 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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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 | 432.86 |
| LogP ≤ 5 | 4.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 8-[[5-chloro-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-[[5-chloro-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one (CID 58336597) is 8-[[5-chloro-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-[[5-chloro-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-[[5-chloro-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one is Cc1nn(C(F)F)cc1Nc1cc(Nc2cccc3c2C(=O)N(C)CC3)c(Cl)cn1.
What is the InChIKey of 8-[[5-chloro-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is FROHZMSOESCJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N6O/c1-11-16(10-29(27-11)20(22)23)26-17-8-15(13(21)9-24-17)25-14-5-3-4-12-6-7-28(2)19(30)18(12)14/h3-5,8-10,20H,6-7H2,1-2H3,(H2,24,25,26).
What are the key properties of 8-[[5-chloro-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
8-[[5-chloro-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 432.86 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-chloro-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 58336597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).