About 2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide
2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 156840762) has the molecular formula C33H23F4N7O2
and a molecular weight of 625.59 g/mol. Its IUPAC name is 2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide.
Molecular Properties
| Compound Name | 2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide |
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| PubChem CID | 156840762 |
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| Molecular Formula | C33H23F4N7O2 |
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| Molecular Weight | 625.59 g/mol |
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| Exact Mass | 625.18 |
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| IUPAC Name | 2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide |
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| SMILES | Cc1cc(F)c(C(=O)Nc2cc(Oc3ccncc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)cccn12 |
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| InChI | InChI=1S/C33H23F4N7O2/c1-20-12-29(34)28(32(45)42-23-14-22(33(35,36)37)15-27(16-23)46-26-7-9-38-10-8-26)13-21(20)5-6-25-18-39-31-30(4-3-11-44(25)31)41-24-17-40-43(2)19-24/h3-4,7-19,41H,1-2H3,(H,42,45) |
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| InChIKey | YVKLHTQTFNPCPT-UHFFFAOYSA-N |
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| XLogP | 7.12 |
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| TPSA | 98.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 625.59 |
| LogP ≤ 5 | 7.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide (CID 156840762) is 2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide is Cc1cc(F)c(C(=O)Nc2cc(Oc3ccncc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)cccn12.
What is the InChIKey of 2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YVKLHTQTFNPCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F4N7O2/c1-20-12-29(34)28(32(45)42-23-14-22(33(35,36)37)15-27(16-23)46-26-7-9-38-10-8-26)13-21(20)5-6-25-18-39-31-30(4-3-11-44(25)31)41-24-17-40-43(2)19-24/h3-4,7-19,41H,1-2H3,(H,42,45).
What are the key properties of 2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide?
2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 625.59 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 156840762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).