About 6-(2-methylpyrazol-3-yl)-4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide
6-(2-methylpyrazol-3-yl)-4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide (PubChem CID 127035980) has the molecular formula C26H26F3N7O3S
and a molecular weight of 573.60 g/mol. Its IUPAC name is 6-(2-methylpyrazol-3-yl)-4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide.
Molecular Properties
| Compound Name | 6-(2-methylpyrazol-3-yl)-4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide |
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| PubChem CID | 127035980 |
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| Molecular Formula | C26H26F3N7O3S |
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| Molecular Weight | 573.60 g/mol |
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| Exact Mass | 573.18 |
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| IUPAC Name | 6-(2-methylpyrazol-3-yl)-4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide |
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| SMILES | Cn1nccc1-c1ccc2ncc(C(N)=O)c(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)c(C(F)(F)F)c3)c2c1 |
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| InChI | InChI=1S/C26H26F3N7O3S/c1-34-22(7-8-32-34)16-3-5-21-18(13-16)24(19(15-31-21)25(30)37)33-17-4-6-23(20(14-17)26(27,28)29)35-9-11-36(12-10-35)40(2,38)39/h3-8,13-15H,9-12H2,1-2H3,(H2,30,37)(H,31,33) |
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| InChIKey | FGGHDALSMPSXGW-UHFFFAOYSA-N |
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| XLogP | 3.58 |
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| TPSA | 126.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 573.60 |
| LogP ≤ 5 | 3.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-(2-methylpyrazol-3-yl)-4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide?
The IUPAC name of 6-(2-methylpyrazol-3-yl)-4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide (CID 127035980) is 6-(2-methylpyrazol-3-yl)-4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide.
What is the SMILES notation for 6-(2-methylpyrazol-3-yl)-4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide?
The canonical SMILES for 6-(2-methylpyrazol-3-yl)-4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide is Cn1nccc1-c1ccc2ncc(C(N)=O)c(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)c(C(F)(F)F)c3)c2c1.
What is the InChIKey of 6-(2-methylpyrazol-3-yl)-4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide?
The InChIKey is FGGHDALSMPSXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O3S/c1-34-22(7-8-32-34)16-3-5-21-18(13-16)24(19(15-31-21)25(30)37)33-17-4-6-23(20(14-17)26(27,28)29)35-9-11-36(12-10-35)40(2,38)39/h3-8,13-15H,9-12H2,1-2H3,(H2,30,37)(H,31,33).
What are the key properties of 6-(2-methylpyrazol-3-yl)-4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide?
6-(2-methylpyrazol-3-yl)-4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide has a molecular weight of 573.60 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpyrazol-3-yl)-4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide is sourced from PubChem (CID 127035980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).