About [2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate
[2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate (PubChem CID 59179926) has the molecular formula C23H13F3N4O2S2
and a molecular weight of 498.51 g/mol. Its IUPAC name is [2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate.
Molecular Properties
| Compound Name | [2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate |
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| PubChem CID | 59179926 |
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| Molecular Formula | C23H13F3N4O2S2 |
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| Molecular Weight | 498.51 g/mol |
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| Exact Mass | 498.04 |
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| IUPAC Name | [2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate |
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| SMILES | O=COc1csc(-n2nc(-c3ccccc3)c3ccc(Sc4cccc(C(F)(F)F)c4)nc32)n1 |
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| InChI | InChI=1S/C23H13F3N4O2S2/c24-23(25,26)15-7-4-8-16(11-15)34-19-10-9-17-20(14-5-2-1-3-6-14)29-30(21(17)28-19)22-27-18(12-33-22)32-13-31/h1-13H |
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| InChIKey | HCBGBKYEGVKNKX-UHFFFAOYSA-N |
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| XLogP | 6.25 |
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| TPSA | 69.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.51 |
| LogP ≤ 5 | 6.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
The IUPAC name of [2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate (CID 59179926) is [2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate.
What is the SMILES notation for [2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
The canonical SMILES for [2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate is O=COc1csc(-n2nc(-c3ccccc3)c3ccc(Sc4cccc(C(F)(F)F)c4)nc32)n1.
What is the InChIKey of [2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
The InChIKey is HCBGBKYEGVKNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F3N4O2S2/c24-23(25,26)15-7-4-8-16(11-15)34-19-10-9-17-20(14-5-2-1-3-6-14)29-30(21(17)28-19)22-27-18(12-33-22)32-13-31/h1-13H.
What are the key properties of [2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
[2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate has a molecular weight of 498.51 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate is sourced from PubChem (CID 59179926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).