About methane;[2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate
methane;[2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate (PubChem CID 158900089) has the molecular formula C24H17F3N4O2S2
and a molecular weight of 514.55 g/mol. Its IUPAC name is methane;[2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate.
Molecular Properties
| Compound Name | methane;[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 | 158900089 |
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| Molecular Formula | C24H17F3N4O2S2 |
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| Molecular Weight | 514.55 g/mol |
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| Exact Mass | 514.07 |
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| IUPAC Name | methane;[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 | C.O=COc1csc(-n2nc(-c3ccccc3)c3ccc(Sc4cccc(C(F)(F)F)c4)nc32)n1 |
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| InChI | InChI=1S/C23H13F3N4O2S2.CH4/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;1H4 |
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| InChIKey | JFIBHPVFNUGZDO-UHFFFAOYSA-N |
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| XLogP | 6.89 |
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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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.55 |
| LogP ≤ 5 | 6.89 |
| 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 methane;[2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
The IUPAC name of methane;[2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate (CID 158900089) is methane;[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 methane;[2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
The canonical SMILES for methane;[2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate is C.O=COc1csc(-n2nc(-c3ccccc3)c3ccc(Sc4cccc(C(F)(F)F)c4)nc32)n1.
What is the InChIKey of methane;[2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
The InChIKey is JFIBHPVFNUGZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F3N4O2S2.CH4/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;1H4.
What are the key properties of methane;[2-[3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
methane;[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 514.55 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[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 158900089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).