About N-[[3-(difluoromethoxy)phenyl]methyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
N-[[3-(difluoromethoxy)phenyl]methyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (PubChem CID 68814356) has the molecular formula C44H32F3N5O2
and a molecular weight of 719.77 g/mol. Its IUPAC name is N-[[3-(difluoromethoxy)phenyl]methyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.
Molecular Properties
| Compound Name | N-[[3-(difluoromethoxy)phenyl]methyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide |
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| PubChem CID | 68814356 |
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| Molecular Formula | C44H32F3N5O2 |
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| Molecular Weight | 719.77 g/mol |
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| Exact Mass | 719.25 |
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| IUPAC Name | N-[[3-(difluoromethoxy)phenyl]methyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide |
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| SMILES | O=C(NCc1cccc(OC(F)F)c1)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F |
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| InChI | InChI=1S/C44H32F3N5O2/c45-39-24-31(19-21-38(39)42(53)49-25-30-11-10-18-37(23-30)54-43(46)47)40-27-48-41-22-20-32(28-51(40)41)33-26-50-52(29-33)44(34-12-4-1-5-13-34,35-14-6-2-7-15-35)36-16-8-3-9-17-36/h1-24,26-29,43H,25H2,(H,49,53) |
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| InChIKey | JLSQYUMOAJOECT-UHFFFAOYSA-N |
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| XLogP | 9.38 |
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| TPSA | 73.45 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 719.77 |
| LogP ≤ 5 | 9.38 |
| H-Bond Donors ≤ 5 | 1 |
| 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 N-[[3-(difluoromethoxy)phenyl]methyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The IUPAC name of N-[[3-(difluoromethoxy)phenyl]methyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (CID 68814356) is N-[[3-(difluoromethoxy)phenyl]methyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.
What is the SMILES notation for N-[[3-(difluoromethoxy)phenyl]methyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The canonical SMILES for N-[[3-(difluoromethoxy)phenyl]methyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is O=C(NCc1cccc(OC(F)F)c1)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F.
What is the InChIKey of N-[[3-(difluoromethoxy)phenyl]methyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The InChIKey is JLSQYUMOAJOECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32F3N5O2/c45-39-24-31(19-21-38(39)42(53)49-25-30-11-10-18-37(23-30)54-43(46)47)40-27-48-41-22-20-32(28-51(40)41)33-26-50-52(29-33)44(34-12-4-1-5-13-34,35-14-6-2-7-15-35)36-16-8-3-9-17-36/h1-24,26-29,43H,25H2,(H,49,53).
What are the key properties of N-[[3-(difluoromethoxy)phenyl]methyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
N-[[3-(difluoromethoxy)phenyl]methyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide has a molecular weight of 719.77 g/mol, XLogP of 9.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethoxy)phenyl]methyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is sourced from PubChem (CID 68814356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).