About pyrrolidin-1-yl-[4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazin-1-yl]methanone
pyrrolidin-1-yl-[4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazin-1-yl]methanone (PubChem CID 23537805) has the molecular formula C41H37F3N6O
and a molecular weight of 686.78 g/mol. Its IUPAC name is pyrrolidin-1-yl-[4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | pyrrolidin-1-yl-[4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazin-1-yl]methanone |
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| PubChem CID | 23537805 |
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| Molecular Formula | C41H37F3N6O |
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| Molecular Weight | 686.78 g/mol |
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| Exact Mass | 686.30 |
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| IUPAC Name | pyrrolidin-1-yl-[4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazin-1-yl]methanone |
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| SMILES | O=C(N1CCCC1)N1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1 |
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| InChI | InChI=1S/C41H37F3N6O/c42-41(43,44)38-35(29-50(46-38)40(31-12-4-1-5-13-31,32-14-6-2-7-15-32)33-16-8-3-9-17-33)30-18-19-36-34(28-30)37(20-21-45-36)47-24-26-49(27-25-47)39(51)48-22-10-11-23-48/h1-9,12-21,28-29H,10-11,22-27H2 |
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| InChIKey | UYMTWBIIRPTEOJ-UHFFFAOYSA-N |
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| XLogP | 8.30 |
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| TPSA | 57.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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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 | 686.78 |
| LogP ≤ 5 | 8.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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 pyrrolidin-1-yl-[4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazin-1-yl]methanone (CID 23537805) is pyrrolidin-1-yl-[4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazin-1-yl]methanone is O=C(N1CCCC1)N1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1.
What is the InChIKey of pyrrolidin-1-yl-[4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazin-1-yl]methanone?
The InChIKey is UYMTWBIIRPTEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37F3N6O/c42-41(43,44)38-35(29-50(46-38)40(31-12-4-1-5-13-31,32-14-6-2-7-15-32)33-16-8-3-9-17-33)30-18-19-36-34(28-30)37(20-21-45-36)47-24-26-49(27-25-47)39(51)48-22-10-11-23-48/h1-9,12-21,28-29H,10-11,22-27H2.
What are the key properties of pyrrolidin-1-yl-[4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazin-1-yl]methanone?
pyrrolidin-1-yl-[4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazin-1-yl]methanone has a molecular weight of 686.78 g/mol, XLogP of 8.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 23537805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).