About [2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate
[2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate (PubChem CID 59179905) has the molecular formula C23H13F3N4O3S2
and a molecular weight of 514.51 g/mol. Its IUPAC name is [2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate.
Molecular Properties
| Compound Name | [2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate |
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| PubChem CID | 59179905 |
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| Molecular Formula | C23H13F3N4O3S2 |
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| Molecular Weight | 514.51 g/mol |
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| Exact Mass | 514.04 |
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| IUPAC Name | [2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate |
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| SMILES | O=COc1csc(-n2nc(-c3ccccc3)c3ccc(Sc4ccc(OC(F)(F)F)cc4)nc32)n1 |
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| InChI | InChI=1S/C23H13F3N4O3S2/c24-23(25,26)33-15-6-8-16(9-7-15)35-19-11-10-17-20(14-4-2-1-3-5-14)29-30(21(17)28-19)22-27-18(12-34-22)32-13-31/h1-13H |
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| InChIKey | NAYAAIVXWCJORS-UHFFFAOYSA-N |
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| XLogP | 6.13 |
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| TPSA | 79.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.51 |
| LogP ≤ 5 | 6.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
The IUPAC name of [2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate (CID 59179905) is [2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate.
What is the SMILES notation for [2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
The canonical SMILES for [2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate is O=COc1csc(-n2nc(-c3ccccc3)c3ccc(Sc4ccc(OC(F)(F)F)cc4)nc32)n1.
What is the InChIKey of [2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
The InChIKey is NAYAAIVXWCJORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F3N4O3S2/c24-23(25,26)33-15-6-8-16(9-7-15)35-19-11-10-17-20(14-4-2-1-3-5-14)29-30(21(17)28-19)22-27-18(12-34-22)32-13-31/h1-13H.
What are the key properties of [2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
[2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate has a molecular weight of 514.51 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-phenyl-6-[4-(trifluoromethoxy)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate is sourced from PubChem (CID 59179905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).