About [2-fluoro-4-(trifluoromethyl)phenyl]-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]methanone
[2-fluoro-4-(trifluoromethyl)phenyl]-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]methanone (PubChem CID 164623249) has the molecular formula C27H24F4N6O
and a molecular weight of 524.52 g/mol. Its IUPAC name is [2-fluoro-4-(trifluoromethyl)phenyl]-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]methanone.
Molecular Properties
| Compound Name | [2-fluoro-4-(trifluoromethyl)phenyl]-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]methanone |
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| PubChem CID | 164623249 |
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| Molecular Formula | C27H24F4N6O |
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| Molecular Weight | 524.52 g/mol |
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| Exact Mass | 524.19 |
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| IUPAC Name | [2-fluoro-4-(trifluoromethyl)phenyl]-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]methanone |
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| SMILES | Cc1cnc(Nc2ccc3c(c2)CCN3C(=O)c2ccc(C(F)(F)F)cc2F)nc1-c1cnn(C(C)C)c1 |
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| InChI | InChI=1S/C27H24F4N6O/c1-15(2)37-14-18(13-33-37)24-16(3)12-32-26(35-24)34-20-5-7-23-17(10-20)8-9-36(23)25(38)21-6-4-19(11-22(21)28)27(29,30)31/h4-7,10-15H,8-9H2,1-3H3,(H,32,34,35) |
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| InChIKey | WDGKSOXANHRKNK-UHFFFAOYSA-N |
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| XLogP | 6.33 |
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| TPSA | 75.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.52 |
| LogP ≤ 5 | 6.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [2-fluoro-4-(trifluoromethyl)phenyl]-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-fluoro-4-(trifluoromethyl)phenyl]-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]methanone?
The IUPAC name of [2-fluoro-4-(trifluoromethyl)phenyl]-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]methanone (CID 164623249) is [2-fluoro-4-(trifluoromethyl)phenyl]-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]methanone.
What is the SMILES notation for [2-fluoro-4-(trifluoromethyl)phenyl]-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]methanone?
The canonical SMILES for [2-fluoro-4-(trifluoromethyl)phenyl]-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]methanone is Cc1cnc(Nc2ccc3c(c2)CCN3C(=O)c2ccc(C(F)(F)F)cc2F)nc1-c1cnn(C(C)C)c1.
What is the InChIKey of [2-fluoro-4-(trifluoromethyl)phenyl]-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]methanone?
The InChIKey is WDGKSOXANHRKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N6O/c1-15(2)37-14-18(13-33-37)24-16(3)12-32-26(35-24)34-20-5-7-23-17(10-20)8-9-36(23)25(38)21-6-4-19(11-22(21)28)27(29,30)31/h4-7,10-15H,8-9H2,1-3H3,(H,32,34,35).
What are the key properties of [2-fluoro-4-(trifluoromethyl)phenyl]-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]methanone?
[2-fluoro-4-(trifluoromethyl)phenyl]-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]methanone has a molecular weight of 524.52 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(trifluoromethyl)phenyl]-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]methanone is sourced from PubChem (CID 164623249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).