About N-[(R)-[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)pyridine-3-sulfinamide
N-[(R)-[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)pyridine-3-sulfinamide (PubChem CID 46936146) has the molecular formula C23H22BrF5N4OS
and a molecular weight of 577.42 g/mol. Its IUPAC name is N-[(R)-[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)pyridine-3-sulfinamide.
Molecular Properties
| Compound Name | N-[(R)-[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)pyridine-3-sulfinamide |
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| PubChem CID | 46936146 |
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| Molecular Formula | C23H22BrF5N4OS |
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| Molecular Weight | 577.42 g/mol |
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| Exact Mass | 576.06 |
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| IUPAC Name | N-[(R)-[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)pyridine-3-sulfinamide |
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| SMILES | CC(C)(C)n1ncc([C@H](NS(=O)c2cnccc2C(F)(F)F)C2CC2)c1-c1cc(F)c(F)cc1Br |
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| InChI | InChI=1S/C23H22BrF5N4OS/c1-22(2,3)33-21(13-8-17(25)18(26)9-16(13)24)14(10-31-33)20(12-4-5-12)32-35(34)19-11-30-7-6-15(19)23(27,28)29/h6-12,20,32H,4-5H2,1-3H3/t20-,35?/m1/s1 |
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| InChIKey | NBOMHTYNURTAAS-NKMPOUKQSA-N |
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| XLogP | 6.52 |
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| TPSA | 59.81 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 577.42 |
| LogP ≤ 5 | 6.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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-[(R)-[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)pyridine-3-sulfinamide?
The IUPAC name of N-[(R)-[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)pyridine-3-sulfinamide (CID 46936146) is N-[(R)-[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)pyridine-3-sulfinamide.
What is the SMILES notation for N-[(R)-[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)pyridine-3-sulfinamide?
The canonical SMILES for N-[(R)-[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)pyridine-3-sulfinamide is CC(C)(C)n1ncc([C@H](NS(=O)c2cnccc2C(F)(F)F)C2CC2)c1-c1cc(F)c(F)cc1Br.
What is the InChIKey of N-[(R)-[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)pyridine-3-sulfinamide?
The InChIKey is NBOMHTYNURTAAS-NKMPOUKQSA-N. The full InChI is InChI=1S/C23H22BrF5N4OS/c1-22(2,3)33-21(13-8-17(25)18(26)9-16(13)24)14(10-31-33)20(12-4-5-12)32-35(34)19-11-30-7-6-15(19)23(27,28)29/h6-12,20,32H,4-5H2,1-3H3/t20-,35?/m1/s1.
What are the key properties of N-[(R)-[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)pyridine-3-sulfinamide?
N-[(R)-[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)pyridine-3-sulfinamide has a molecular weight of 577.42 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)pyridine-3-sulfinamide is sourced from PubChem (CID 46936146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).