About 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide
5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 118506653) has the molecular formula C26H20ClFN8O2
and a molecular weight of 530.95 g/mol. Its IUPAC name is 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide.
Molecular Properties
| Compound Name | 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide |
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| PubChem CID | 118506653 |
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| Molecular Formula | C26H20ClFN8O2 |
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| Molecular Weight | 530.95 g/mol |
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| Exact Mass | 530.14 |
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| IUPAC Name | 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide |
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| SMILES | Cn1cc(CNC(=O)c2cc(NC(=O)c3cc(-c4ncccc4F)ccc3Cl)n(-c3ccccc3)n2)nn1 |
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| InChI | InChI=1S/C26H20ClFN8O2/c1-35-15-17(32-34-35)14-30-26(38)22-13-23(36(33-22)18-6-3-2-4-7-18)31-25(37)19-12-16(9-10-20(19)27)24-21(28)8-5-11-29-24/h2-13,15H,14H2,1H3,(H,30,38)(H,31,37) |
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| InChIKey | ANTLZGYSUPEXAT-UHFFFAOYSA-N |
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| XLogP | 4.04 |
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| TPSA | 119.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.95 |
| LogP ≤ 5 | 4.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide (CID 118506653) is 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide is Cn1cc(CNC(=O)c2cc(NC(=O)c3cc(-c4ncccc4F)ccc3Cl)n(-c3ccccc3)n2)nn1.
What is the InChIKey of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is ANTLZGYSUPEXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN8O2/c1-35-15-17(32-34-35)14-30-26(38)22-13-23(36(33-22)18-6-3-2-4-7-18)31-25(37)19-12-16(9-10-20(19)27)24-21(28)8-5-11-29-24/h2-13,15H,14H2,1H3,(H,30,38)(H,31,37).
What are the key properties of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?
5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 530.95 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 118506653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).