About 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methoxy-2-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methoxy-2-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 126963132) has the molecular formula C29H22ClFN6O3
and a molecular weight of 556.99 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methoxy-2-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide.
Molecular Properties
| Compound Name | 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methoxy-2-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide |
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| PubChem CID | 126963132 |
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| Molecular Formula | C29H22ClFN6O3 |
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| Molecular Weight | 556.99 g/mol |
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| Exact Mass | 556.14 |
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| IUPAC Name | 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methoxy-2-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide |
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| SMILES | COc1cccnc1CNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1 |
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| InChI | InChI=1S/C29H22ClFN6O3/c1-40-26-11-7-13-33-25(26)17-34-29(39)24-16-27(37(36-24)18-8-3-2-4-9-18)35-28(38)19-14-20(22(31)15-21(19)30)23-10-5-6-12-32-23/h2-16H,17H2,1H3,(H,34,39)(H,35,38) |
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| InChIKey | QIYWRCMZQNDOBE-UHFFFAOYSA-N |
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| XLogP | 5.31 |
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| TPSA | 111.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 556.99 |
| LogP ≤ 5 | 5.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methoxy-2-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methoxy-2-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide (CID 126963132) is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methoxy-2-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methoxy-2-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methoxy-2-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide is COc1cccnc1CNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methoxy-2-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is QIYWRCMZQNDOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClFN6O3/c1-40-26-11-7-13-33-25(26)17-34-29(39)24-16-27(37(36-24)18-8-3-2-4-9-18)35-28(38)19-14-20(22(31)15-21(19)30)23-10-5-6-12-32-23/h2-16H,17H2,1H3,(H,34,39)(H,35,38).
What are the key properties of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methoxy-2-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide?
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methoxy-2-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 556.99 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methoxy-2-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126963132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).