About 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridine
6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridine (PubChem CID 22032479) has the molecular formula C40H28F2N4S2
and a molecular weight of 666.82 g/mol. Its IUPAC name is 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridine.
Molecular Properties
| Compound Name | 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridine |
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| PubChem CID | 22032479 |
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| Molecular Formula | C40H28F2N4S2 |
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| Molecular Weight | 666.82 g/mol |
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| Exact Mass | 666.17 |
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| IUPAC Name | 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridine |
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| SMILES | CSc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4F)cn23)s1 |
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| InChI | InChI=1S/C40H28F2N4S2/c1-47-38-22-20-36(48-38)35-24-43-37-21-17-27(25-45(35)37)33-26-46(44-39(33)32-19-18-31(41)23-34(32)42)40(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-26H,1H3 |
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| InChIKey | UMMDPXYQCKHEQD-UHFFFAOYSA-N |
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| XLogP | 10.43 |
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| TPSA | 35.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 666.82 |
| LogP ≤ 5 | 10.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridine?
The IUPAC name of 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridine (CID 22032479) is 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridine.
What is the SMILES notation for 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridine?
The canonical SMILES for 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridine is CSc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4F)cn23)s1.
What is the InChIKey of 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridine?
The InChIKey is UMMDPXYQCKHEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28F2N4S2/c1-47-38-22-20-36(48-38)35-24-43-37-21-17-27(25-45(35)37)33-26-46(44-39(33)32-19-18-31(41)23-34(32)42)40(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-26H,1H3.
What are the key properties of 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridine?
6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridine has a molecular weight of 666.82 g/mol, XLogP of 10.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-3-(5-methylsulfanylthiophen-2-yl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 22032479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).