About 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[2-(1-methyltriazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[2-(1-methyltriazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 126962856) has the molecular formula C27H22ClFN8O2
and a molecular weight of 544.98 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[2-(1-methyltriazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide.
Molecular Properties
| Compound Name | 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[2-(1-methyltriazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide |
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| PubChem CID | 126962856 |
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| Molecular Formula | C27H22ClFN8O2 |
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| Molecular Weight | 544.98 g/mol |
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| Exact Mass | 544.15 |
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| IUPAC Name | 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[2-(1-methyltriazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide |
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| SMILES | Cn1cc(CCNC(=O)c2cc(NC(=O)c3cc(-c4ccccn4)c(F)cc3Cl)n(-c3ccccc3)n2)nn1 |
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| InChI | InChI=1S/C27H22ClFN8O2/c1-36-16-17(33-35-36)10-12-31-27(39)24-15-25(37(34-24)18-7-3-2-4-8-18)32-26(38)19-13-20(22(29)14-21(19)28)23-9-5-6-11-30-23/h2-9,11,13-16H,10,12H2,1H3,(H,31,39)(H,32,38) |
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| InChIKey | YJSFXMAJZPCOBA-UHFFFAOYSA-N |
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| XLogP | 4.08 |
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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 | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.98 |
| LogP ≤ 5 | 4.08 |
| 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-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[2-(1-methyltriazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[2-(1-methyltriazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide (CID 126962856) is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[2-(1-methyltriazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[2-(1-methyltriazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[2-(1-methyltriazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide is Cn1cc(CCNC(=O)c2cc(NC(=O)c3cc(-c4ccccn4)c(F)cc3Cl)n(-c3ccccc3)n2)nn1.
What is the InChIKey of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[2-(1-methyltriazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is YJSFXMAJZPCOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN8O2/c1-36-16-17(33-35-36)10-12-31-27(39)24-15-25(37(34-24)18-7-3-2-4-8-18)32-26(38)19-13-20(22(29)14-21(19)28)23-9-5-6-11-30-23/h2-9,11,13-16H,10,12H2,1H3,(H,31,39)(H,32,38).
What are the key properties of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[2-(1-methyltriazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide?
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[2-(1-methyltriazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 544.98 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[2-(1-methyltriazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).