About 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4,4-difluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide
5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4,4-difluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide (PubChem CID 118497105) has the molecular formula C26H20ClF3N6O2
and a molecular weight of 540.93 g/mol. Its IUPAC name is 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4,4-difluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide.
Molecular Properties
| Compound Name | 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4,4-difluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide |
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| PubChem CID | 118497105 |
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| Molecular Formula | C26H20ClF3N6O2 |
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| Molecular Weight | 540.93 g/mol |
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| Exact Mass | 540.13 |
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| IUPAC Name | 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4,4-difluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide |
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| SMILES | O=C(NC1CNCC1(F)F)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1 |
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| InChI | InChI=1S/C26H20ClF3N6O2/c27-18-9-8-15(23-19(28)7-4-10-32-23)11-17(18)24(37)34-22-12-20(35-36(22)16-5-2-1-3-6-16)25(38)33-21-13-31-14-26(21,29)30/h1-12,21,31H,13-14H2,(H,33,38)(H,34,37) |
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| InChIKey | ZLPFUNXMUKXBTD-UHFFFAOYSA-N |
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| XLogP | 4.32 |
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| TPSA | 100.94 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 540.93 |
| LogP ≤ 5 | 4.32 |
| 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)benzoyl]amino]-N-(4,4-difluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4,4-difluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide (CID 118497105) is 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4,4-difluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4,4-difluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4,4-difluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide is O=C(NC1CNCC1(F)F)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4,4-difluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide?
The InChIKey is ZLPFUNXMUKXBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N6O2/c27-18-9-8-15(23-19(28)7-4-10-32-23)11-17(18)24(37)34-22-12-20(35-36(22)16-5-2-1-3-6-16)25(38)33-21-13-31-14-26(21,29)30/h1-12,21,31H,13-14H2,(H,33,38)(H,34,37).
What are the key properties of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4,4-difluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide?
5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4,4-difluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 540.93 g/mol, XLogP of 4.32, 6 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)benzoyl]amino]-N-(4,4-difluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 118497105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).