About 4-[(4-cyano-2-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
4-[(4-cyano-2-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 170553547) has the molecular formula C24H25F2N5O3S
and a molecular weight of 501.56 g/mol. Its IUPAC name is 4-[(4-cyano-2-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide.
Molecular Properties
| Compound Name | 4-[(4-cyano-2-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide |
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| PubChem CID | 170553547 |
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| Molecular Formula | C24H25F2N5O3S |
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| Molecular Weight | 501.56 g/mol |
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| Exact Mass | 501.16 |
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| IUPAC Name | 4-[(4-cyano-2-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide |
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| SMILES | C[C@H](NC(=O)c1c(NS(=O)(=O)c2ccc(C#N)cc2F)c(-c2ccc(F)cc2)nn1C)C(C)(C)C |
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| InChI | InChI=1S/C24H25F2N5O3S/c1-14(24(2,3)4)28-23(32)22-21(20(29-31(22)5)16-7-9-17(25)10-8-16)30-35(33,34)19-11-6-15(13-27)12-18(19)26/h6-12,14,30H,1-5H3,(H,28,32)/t14-/m0/s1 |
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| InChIKey | RUURRVLNGZDWTR-AWEZNQCLSA-N |
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| XLogP | 4.20 |
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| TPSA | 116.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 501.56 |
| LogP ≤ 5 | 4.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[(4-cyano-2-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-[(4-cyano-2-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide (CID 170553547) is 4-[(4-cyano-2-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[(4-cyano-2-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-[(4-cyano-2-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide is C[C@H](NC(=O)c1c(NS(=O)(=O)c2ccc(C#N)cc2F)c(-c2ccc(F)cc2)nn1C)C(C)(C)C.
What is the InChIKey of 4-[(4-cyano-2-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is RUURRVLNGZDWTR-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25F2N5O3S/c1-14(24(2,3)4)28-23(32)22-21(20(29-31(22)5)16-7-9-17(25)10-8-16)30-35(33,34)19-11-6-15(13-27)12-18(19)26/h6-12,14,30H,1-5H3,(H,28,32)/t14-/m0/s1.
What are the key properties of 4-[(4-cyano-2-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
4-[(4-cyano-2-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-2-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 170553547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).