About 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide
5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 126962981) has the molecular formula C26H19ClF2N8O2
and a molecular weight of 548.94 g/mol. Its IUPAC name is 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide.
Molecular Properties
| Compound Name | 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide |
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| PubChem CID | 126962981 |
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| Molecular Formula | C26H19ClF2N8O2 |
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| Molecular Weight | 548.94 g/mol |
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| Exact Mass | 548.13 |
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| IUPAC Name | 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide |
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| SMILES | Cn1nncc1CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1 |
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| InChI | InChI=1S/C26H19ClF2N8O2/c1-36-16(14-32-35-36)13-31-26(39)22-12-23(37(34-22)15-6-3-2-4-7-15)33-25(38)17-10-18(21(29)11-19(17)27)24-20(28)8-5-9-30-24/h2-12,14H,13H2,1H3,(H,31,39)(H,33,38) |
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| InChIKey | CTMVXLVFVNIEJD-UHFFFAOYSA-N |
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| XLogP | 4.18 |
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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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 548.94 |
| LogP ≤ 5 | 4.18 |
| 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-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide (CID 126962981) is 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide is Cn1nncc1CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is CTMVXLVFVNIEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF2N8O2/c1-36-16(14-32-35-36)13-31-26(39)22-12-23(37(34-22)15-6-3-2-4-7-15)33-25(38)17-10-18(21(29)11-19(17)27)24-20(28)8-5-9-30-24/h2-12,14H,13H2,1H3,(H,31,39)(H,33,38).
What are the key properties of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?
5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 548.94 g/mol, XLogP of 4.18, 7 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-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).