About (3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone
(3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone (PubChem CID 137387559) has the molecular formula C27H23F2N7O2
and a molecular weight of 515.52 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone.
Molecular Properties
| Compound Name | (3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone |
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| PubChem CID | 137387559 |
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| Molecular Formula | C27H23F2N7O2 |
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| Molecular Weight | 515.52 g/mol |
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| Exact Mass | 515.19 |
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| IUPAC Name | (3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone |
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| SMILES | COc1cc(Nc2ccnc(-c3ccc4cc(C(=O)N5CC(F)(F)C5)n(C)c4c3)n2)ccc1-c1cn[nH]c1 |
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| InChI | InChI=1S/C27H23F2N7O2/c1-35-21-10-17(4-3-16(21)9-22(35)26(37)36-14-27(28,29)15-36)25-30-8-7-24(34-25)33-19-5-6-20(23(11-19)38-2)18-12-31-32-13-18/h3-13H,14-15H2,1-2H3,(H,31,32)(H,30,33,34) |
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| InChIKey | JZTUUKOTZKVQQG-UHFFFAOYSA-N |
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| XLogP | 4.87 |
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| TPSA | 100.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.52 |
| LogP ≤ 5 | 4.87 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone (CID 137387559) is (3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone is COc1cc(Nc2ccnc(-c3ccc4cc(C(=O)N5CC(F)(F)C5)n(C)c4c3)n2)ccc1-c1cn[nH]c1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone?
The InChIKey is JZTUUKOTZKVQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O2/c1-35-21-10-17(4-3-16(21)9-22(35)26(37)36-14-27(28,29)15-36)25-30-8-7-24(34-25)33-19-5-6-20(23(11-19)38-2)18-12-31-32-13-18/h3-13H,14-15H2,1-2H3,(H,31,32)(H,30,33,34).
What are the key properties of (3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone has a molecular weight of 515.52 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone is sourced from PubChem (CID 137387559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).