About methyl 2-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate
methyl 2-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate (PubChem CID 146236255) has the molecular formula C23H17F2N7O5S
and a molecular weight of 541.50 g/mol. Its IUPAC name is methyl 2-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate.
Molecular Properties
| Compound Name | methyl 2-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate |
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| PubChem CID | 146236255 |
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| Molecular Formula | C23H17F2N7O5S |
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| Molecular Weight | 541.50 g/mol |
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| Exact Mass | 541.10 |
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| IUPAC Name | methyl 2-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate |
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| SMILES | COC(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3sc(C(N)=O)cc3cc2OC(F)F)n1 |
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| InChI | InChI=1S/C23H17F2N7O5S/c1-36-18(33)10-31-9-14(29-22(35)13-8-28-32-4-2-3-27-21(13)32)19(30-31)12-7-16-11(5-15(12)37-23(24)25)6-17(38-16)20(26)34/h2-9,23H,10H2,1H3,(H2,26,34)(H,29,35) |
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| InChIKey | LOUVYDGMLXYULX-UHFFFAOYSA-N |
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| XLogP | 2.93 |
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| TPSA | 155.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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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 | 541.50 |
| LogP ≤ 5 | 2.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate (CID 146236255) is methyl 2-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate is COC(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3sc(C(N)=O)cc3cc2OC(F)F)n1.
What is the InChIKey of methyl 2-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate?
The InChIKey is LOUVYDGMLXYULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N7O5S/c1-36-18(33)10-31-9-14(29-22(35)13-8-28-32-4-2-3-27-21(13)32)19(30-31)12-7-16-11(5-15(12)37-23(24)25)6-17(38-16)20(26)34/h2-9,23H,10H2,1H3,(H2,26,34)(H,29,35).
What are the key properties of methyl 2-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate?
methyl 2-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate has a molecular weight of 541.50 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate is sourced from PubChem (CID 146236255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).