About 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one
3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one (PubChem CID 129301535) has the molecular formula C30H29ClFN5O3
and a molecular weight of 562.05 g/mol. Its IUPAC name is 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one.
Molecular Properties
| Compound Name | 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one |
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| PubChem CID | 129301535 |
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| Molecular Formula | C30H29ClFN5O3 |
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| Molecular Weight | 562.05 g/mol |
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| Exact Mass | 561.19 |
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| IUPAC Name | 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one |
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| SMILES | COc1ccc(C(C)N2C(=O)c3cc(-c4cnn(C5CCCCO5)c4)ccc3C2(C)c2ncnc(Cl)c2F)cc1 |
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| InChI | InChI=1S/C30H29ClFN5O3/c1-18(19-7-10-22(39-3)11-8-19)37-29(38)23-14-20(21-15-35-36(16-21)25-6-4-5-13-40-25)9-12-24(23)30(37,2)27-26(32)28(31)34-17-33-27/h7-12,14-18,25H,4-6,13H2,1-3H3 |
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| InChIKey | AKWJXMLYKYMHKV-UHFFFAOYSA-N |
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| XLogP | 6.32 |
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| TPSA | 82.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 562.05 |
| LogP ≤ 5 | 6.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one?
The IUPAC name of 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one (CID 129301535) is 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one.
What is the SMILES notation for 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one?
The canonical SMILES for 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one is COc1ccc(C(C)N2C(=O)c3cc(-c4cnn(C5CCCCO5)c4)ccc3C2(C)c2ncnc(Cl)c2F)cc1.
What is the InChIKey of 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one?
The InChIKey is AKWJXMLYKYMHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN5O3/c1-18(19-7-10-22(39-3)11-8-19)37-29(38)23-14-20(21-15-35-36(16-21)25-6-4-5-13-40-25)9-12-24(23)30(37,2)27-26(32)28(31)34-17-33-27/h7-12,14-18,25H,4-6,13H2,1-3H3.
What are the key properties of 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one?
3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one has a molecular weight of 562.05 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-[1-(4-methoxyphenyl)ethyl]-3-methyl-6-[1-(oxan-2-yl)pyrazol-4-yl]isoindol-1-one is sourced from PubChem (CID 129301535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).