About (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-(methoxymethyl)indol-2-yl]methanone
(3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-(methoxymethyl)indol-2-yl]methanone (PubChem CID 137387228) has the molecular formula C27H22F3N7O2
and a molecular weight of 533.51 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-(methoxymethyl)indol-2-yl]methanone.
Molecular Properties
| Compound Name | (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-(methoxymethyl)indol-2-yl]methanone |
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| PubChem CID | 137387228 |
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| Molecular Formula | C27H22F3N7O2 |
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| Molecular Weight | 533.51 g/mol |
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| Exact Mass | 533.18 |
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| IUPAC Name | (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-(methoxymethyl)indol-2-yl]methanone |
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| SMILES | COCn1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3ncc(F)c(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21 |
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| InChI | InChI=1S/C27H22F3N7O2/c1-39-15-37-22-9-18(3-2-17(22)8-23(37)26(38)36-13-27(29,30)14-36)24-31-12-21(28)25(35-24)34-20-6-4-16(5-7-20)19-10-32-33-11-19/h2-12H,13-15H2,1H3,(H,32,33)(H,31,34,35) |
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| InChIKey | RULBMZPLZFTGGS-UHFFFAOYSA-N |
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| XLogP | 5.07 |
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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 | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 533.51 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-(methoxymethyl)indol-2-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-(methoxymethyl)indol-2-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-(methoxymethyl)indol-2-yl]methanone (CID 137387228) is (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-(methoxymethyl)indol-2-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-(methoxymethyl)indol-2-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-(methoxymethyl)indol-2-yl]methanone is COCn1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3ncc(F)c(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-(methoxymethyl)indol-2-yl]methanone?
The InChIKey is RULBMZPLZFTGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O2/c1-39-15-37-22-9-18(3-2-17(22)8-23(37)26(38)36-13-27(29,30)14-36)24-31-12-21(28)25(35-24)34-20-6-4-16(5-7-20)19-10-32-33-11-19/h2-12H,13-15H2,1H3,(H,32,33)(H,31,34,35).
What are the key properties of (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-(methoxymethyl)indol-2-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-(methoxymethyl)indol-2-yl]methanone has a molecular weight of 533.51 g/mol, XLogP of 5.07, 7 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-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-(methoxymethyl)indol-2-yl]methanone is sourced from PubChem (CID 137387228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).