About N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 142870850) has the molecular formula C22H19BrF3N5O3S
and a molecular weight of 570.39 g/mol. Its IUPAC name is N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide |
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| PubChem CID | 142870850 |
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| Molecular Formula | C22H19BrF3N5O3S |
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| Molecular Weight | 570.39 g/mol |
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| Exact Mass | 569.03 |
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| IUPAC Name | N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide |
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| SMILES | Cc1ccccc1-c1cc(NCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n2ncc(Br)c2n1 |
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| InChI | InChI=1S/C22H19BrF3N5O3S/c1-14-4-2-3-5-17(14)19-12-20(31-21(30-19)18(23)13-28-31)27-10-11-29-35(32,33)16-8-6-15(7-9-16)34-22(24,25)26/h2-9,12-13,27,29H,10-11H2,1H3 |
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| InChIKey | UZCRPMJTKCSFOW-UHFFFAOYSA-N |
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| XLogP | 4.76 |
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| TPSA | 97.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 570.39 |
| LogP ≤ 5 | 4.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 142870850) is N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide is Cc1ccccc1-c1cc(NCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n2ncc(Br)c2n1.
What is the InChIKey of N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is UZCRPMJTKCSFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF3N5O3S/c1-14-4-2-3-5-17(14)19-12-20(31-21(30-19)18(23)13-28-31)27-10-11-29-35(32,33)16-8-6-15(7-9-16)34-22(24,25)26/h2-9,12-13,27,29H,10-11H2,1H3.
What are the key properties of N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 570.39 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 142870850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).