About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 67439554) has the molecular formula C26H28F4N6O3S
and a molecular weight of 580.61 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
Molecular Properties
| Compound Name | 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide |
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| PubChem CID | 67439554 |
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| Molecular Formula | C26H28F4N6O3S |
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| Molecular Weight | 580.61 g/mol |
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| Exact Mass | 580.19 |
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| IUPAC Name | 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide |
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| SMILES | CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ccccn2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1 |
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| InChI | InChI=1S/C26H28F4N6O3S/c1-17(18-6-8-21(20(27)15-18)34-40(2,38)39)25(37)32-16-19-7-9-22(26(28,29)30)33-24(19)36-13-11-35(12-14-36)23-5-3-4-10-31-23/h3-10,15,17,34H,11-14,16H2,1-2H3,(H,32,37) |
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| InChIKey | DMURRWZLAUOOTM-UHFFFAOYSA-N |
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| XLogP | 3.75 |
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| TPSA | 107.53 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 580.61 |
| LogP ≤ 5 | 3.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 67439554) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ccccn2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is DMURRWZLAUOOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N6O3S/c1-17(18-6-8-21(20(27)15-18)34-40(2,38)39)25(37)32-16-19-7-9-22(26(28,29)30)33-24(19)36-13-11-35(12-14-36)23-5-3-4-10-31-23/h3-10,15,17,34H,11-14,16H2,1-2H3,(H,32,37).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 580.61 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 67439554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).