About N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118395441) has the molecular formula C29H23F4N5O2
and a molecular weight of 549.53 g/mol. Its IUPAC name is N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide |
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| PubChem CID | 118395441 |
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| Molecular Formula | C29H23F4N5O2 |
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| Molecular Weight | 549.53 g/mol |
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| Exact Mass | 549.18 |
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| IUPAC Name | N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide |
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| SMILES | C=C(OCC)c1ccn2c(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)c(-c3ccccc3)nc2c1 |
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| InChI | InChI=1S/C29H23F4N5O2/c1-4-40-17(2)19-10-13-38-25(14-19)34-26(18-8-6-5-7-9-18)27(38)35-28(39)21-15-20(24-11-12-37(3)36-24)22(16-23(21)30)29(31,32)33/h5-16H,2,4H2,1,3H3,(H,35,39) |
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| InChIKey | FZSYUEWSIPLUGK-UHFFFAOYSA-N |
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| XLogP | 6.82 |
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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 | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.53 |
| LogP ≤ 5 | 6.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118395441) is N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is C=C(OCC)c1ccn2c(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)c(-c3ccccc3)nc2c1.
What is the InChIKey of N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is FZSYUEWSIPLUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N5O2/c1-4-40-17(2)19-10-13-38-25(14-19)34-26(18-8-6-5-7-9-18)27(38)35-28(39)21-15-20(24-11-12-37(3)36-24)22(16-23(21)30)29(31,32)33/h5-16H,2,4H2,1,3H3,(H,35,39).
What are the key properties of N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 549.53 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118395441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).