About 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-N-(2-hydroxy-2-methylpropyl)-1-phenylpyrazole-3-carboxamide
5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-N-(2-hydroxy-2-methylpropyl)-1-phenylpyrazole-3-carboxamide (PubChem CID 126962615) has the molecular formula C27H25ClFN5O3
and a molecular weight of 521.98 g/mol. Its IUPAC name is 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-N-(2-hydroxy-2-methylpropyl)-1-phenylpyrazole-3-carboxamide.
Molecular Properties
| Compound Name | 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-N-(2-hydroxy-2-methylpropyl)-1-phenylpyrazole-3-carboxamide |
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| PubChem CID | 126962615 |
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| Molecular Formula | C27H25ClFN5O3 |
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| Molecular Weight | 521.98 g/mol |
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| Exact Mass | 521.16 |
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| IUPAC Name | 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-N-(2-hydroxy-2-methylpropyl)-1-phenylpyrazole-3-carboxamide |
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| SMILES | Cc1cc(Cl)c(C(=O)Nc2cc(C(=O)NCC(C)(C)O)nn2-c2ccccc2)cc1-c1ncccc1F |
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| InChI | InChI=1S/C27H25ClFN5O3/c1-16-12-20(28)19(13-18(16)24-21(29)10-7-11-30-24)25(35)32-23-14-22(26(36)31-15-27(2,3)37)33-34(23)17-8-5-4-6-9-17/h4-14,37H,15H2,1-3H3,(H,31,36)(H,32,35) |
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| InChIKey | XFIKPYISCBWPLE-UHFFFAOYSA-N |
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| XLogP | 4.79 |
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| TPSA | 109.14 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 521.98 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-N-(2-hydroxy-2-methylpropyl)-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-N-(2-hydroxy-2-methylpropyl)-1-phenylpyrazole-3-carboxamide (CID 126962615) is 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-N-(2-hydroxy-2-methylpropyl)-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-N-(2-hydroxy-2-methylpropyl)-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-N-(2-hydroxy-2-methylpropyl)-1-phenylpyrazole-3-carboxamide is Cc1cc(Cl)c(C(=O)Nc2cc(C(=O)NCC(C)(C)O)nn2-c2ccccc2)cc1-c1ncccc1F.
What is the InChIKey of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-N-(2-hydroxy-2-methylpropyl)-1-phenylpyrazole-3-carboxamide?
The InChIKey is XFIKPYISCBWPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O3/c1-16-12-20(28)19(13-18(16)24-21(29)10-7-11-30-24)25(35)32-23-14-22(26(36)31-15-27(2,3)37)33-34(23)17-8-5-4-6-9-17/h4-14,37H,15H2,1-3H3,(H,31,36)(H,32,35).
What are the key properties of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-N-(2-hydroxy-2-methylpropyl)-1-phenylpyrazole-3-carboxamide?
5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-N-(2-hydroxy-2-methylpropyl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 521.98 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-N-(2-hydroxy-2-methylpropyl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).