About 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole
2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole (PubChem CID 23537595) has the molecular formula C40H27F2N5O2S2
and a molecular weight of 711.82 g/mol. Its IUPAC name is 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole.
Molecular Properties
| Compound Name | 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole |
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| PubChem CID | 23537595 |
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| Molecular Formula | C40H27F2N5O2S2 |
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| Molecular Weight | 711.82 g/mol |
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| Exact Mass | 711.16 |
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| IUPAC Name | 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole |
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| SMILES | CS(=O)(=O)c1cnc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4c(F)cccc4F)cc23)s1 |
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| InChI | InChI=1S/C40H27F2N5O2S2/c1-51(48,49)35-23-43-39(50-35)38-30-22-26(20-21-34(30)44-25-45-38)31-24-47(46-37(31)36-32(41)18-11-19-33(36)42)40(27-12-5-2-6-13-27,28-14-7-3-8-15-28)29-16-9-4-10-17-29/h2-25H,1H3 |
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| InChIKey | JUPOFHHCLMEIBA-UHFFFAOYSA-N |
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| XLogP | 8.81 |
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| TPSA | 90.63 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 711.82 |
| LogP ≤ 5 | 8.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole?
The IUPAC name of 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole (CID 23537595) is 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole.
What is the SMILES notation for 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole?
The canonical SMILES for 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole is CS(=O)(=O)c1cnc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4c(F)cccc4F)cc23)s1.
What is the InChIKey of 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole?
The InChIKey is JUPOFHHCLMEIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27F2N5O2S2/c1-51(48,49)35-23-43-39(50-35)38-30-22-26(20-21-34(30)44-25-45-38)31-24-47(46-37(31)36-32(41)18-11-19-33(36)42)40(27-12-5-2-6-13-27,28-14-7-3-8-15-28)29-16-9-4-10-17-29/h2-25H,1H3.
What are the key properties of 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole?
2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole has a molecular weight of 711.82 g/mol, XLogP of 8.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole is sourced from PubChem (CID 23537595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).