About [6-[6-[[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
[6-[6-[[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol (PubChem CID 134391304) has the molecular formula C24H22F4N6O
and a molecular weight of 486.47 g/mol. Its IUPAC name is [6-[6-[[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol.
Molecular Properties
| Compound Name | [6-[6-[[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol |
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| PubChem CID | 134391304 |
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| Molecular Formula | C24H22F4N6O |
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| Molecular Weight | 486.47 g/mol |
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| Exact Mass | 486.18 |
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| IUPAC Name | [6-[6-[[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol |
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| SMILES | Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccc(F)cc4C(F)(F)F)nn3)nc2CO)cn1 |
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| InChI | InChI=1S/C24H22F4N6O/c1-13-8-20(19-6-7-22(21(11-35)31-19)34-10-14(2)29-12-34)32-33-23(13)30-15(3)17-5-4-16(25)9-18(17)24(26,27)28/h4-10,12,15,35H,11H2,1-3H3,(H,30,33)/t15-/m0/s1 |
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| InChIKey | FYHZPEHRIJZARA-HNNXBMFYSA-N |
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| XLogP | 5.16 |
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| TPSA | 88.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.47 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [6-[6-[[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
The IUPAC name of [6-[6-[[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol (CID 134391304) is [6-[6-[[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol.
What is the SMILES notation for [6-[6-[[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-[[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol is Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccc(F)cc4C(F)(F)F)nn3)nc2CO)cn1.
What is the InChIKey of [6-[6-[[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
The InChIKey is FYHZPEHRIJZARA-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22F4N6O/c1-13-8-20(19-6-7-22(21(11-35)31-19)34-10-14(2)29-12-34)32-33-23(13)30-15(3)17-5-4-16(25)9-18(17)24(26,27)28/h4-10,12,15,35H,11H2,1-3H3,(H,30,33)/t15-/m0/s1.
What are the key properties of [6-[6-[[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol?
[6-[6-[[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol has a molecular weight of 486.47 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol is sourced from PubChem (CID 134391304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).