About 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 23646189) has the molecular formula C24H16F4N8O
and a molecular weight of 508.44 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
Molecular Properties
| Compound Name | 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide |
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| PubChem CID | 23646189 |
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| Molecular Formula | C24H16F4N8O |
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| Molecular Weight | 508.44 g/mol |
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| Exact Mass | 508.14 |
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| IUPAC Name | 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide |
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| SMILES | [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ncccc43)cc2F)c1 |
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| InChI | InChI=1S/C24H16F4N8O/c25-16-10-14(35-12-32-22-18(35)5-2-8-31-22)6-7-17(16)33-23(37)19-11-20(24(26,27)28)34-36(19)15-4-1-3-13(9-15)21(29)30/h1-12H,(H3,29,30)(H,33,37) |
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| InChIKey | GJMQGXYHAINXFV-UHFFFAOYSA-N |
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| XLogP | 4.30 |
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| TPSA | 127.50 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.44 |
| LogP ≤ 5 | 4.30 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 23646189) is 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ncccc43)cc2F)c1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is GJMQGXYHAINXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N8O/c25-16-10-14(35-12-32-22-18(35)5-2-8-31-22)6-7-17(16)33-23(37)19-11-20(24(26,27)28)34-36(19)15-4-1-3-13(9-15)21(29)30/h1-12H,(H3,29,30)(H,33,37).
What are the key properties of 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 508.44 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23646189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).