About N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide
N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide (PubChem CID 76658077) has the molecular formula C23H22BrF5N4O2S
and a molecular weight of 593.42 g/mol. Its IUPAC name is N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide.
Molecular Properties
| Compound Name | N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide |
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| PubChem CID | 76658077 |
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| Molecular Formula | C23H22BrF5N4O2S |
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| Molecular Weight | 593.42 g/mol |
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| Exact Mass | 592.06 |
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| IUPAC Name | N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide |
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| SMILES | CC(C)(C)n1ncc(C(NS(=O)(=O)c2ccc(C(F)(F)F)nc2)C2CC2)c1-c1cc(F)c(F)cc1Br |
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| InChI | InChI=1S/C23H22BrF5N4O2S/c1-22(2,3)33-21(14-8-17(25)18(26)9-16(14)24)15(11-31-33)20(12-4-5-12)32-36(34,35)13-6-7-19(30-10-13)23(27,28)29/h6-12,20,32H,4-5H2,1-3H3 |
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| InChIKey | CXYPBQJQECXZST-UHFFFAOYSA-N |
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| XLogP | 6.19 |
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| TPSA | 76.88 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 593.42 |
| LogP ≤ 5 | 6.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide?
The IUPAC name of N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide (CID 76658077) is N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide.
What is the SMILES notation for N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide?
The canonical SMILES for N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide is CC(C)(C)n1ncc(C(NS(=O)(=O)c2ccc(C(F)(F)F)nc2)C2CC2)c1-c1cc(F)c(F)cc1Br.
What is the InChIKey of N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide?
The InChIKey is CXYPBQJQECXZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF5N4O2S/c1-22(2,3)33-21(14-8-17(25)18(26)9-16(14)24)15(11-31-33)20(12-4-5-12)32-36(34,35)13-6-7-19(30-10-13)23(27,28)29/h6-12,20,32H,4-5H2,1-3H3.
What are the key properties of N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide?
N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide has a molecular weight of 593.42 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide is sourced from PubChem (CID 76658077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).