About 7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine (PubChem CID 156527063) has the molecular formula C24H28F4N6
and a molecular weight of 476.52 g/mol. Its IUPAC name is 7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine.
Molecular Properties
| Compound Name | 7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine |
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| PubChem CID | 156527063 |
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| Molecular Formula | C24H28F4N6 |
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| Molecular Weight | 476.52 g/mol |
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| Exact Mass | 476.23 |
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| IUPAC Name | 7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine |
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| SMILES | Cc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(N3CCC(N(C)C)CC3)ncc12 |
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| InChI | InChI=1S/C24H28F4N6/c1-14(17-6-5-7-20(22(17)25)24(26,27)28)30-23-18-12-21(29-13-19(18)15(2)31-32-23)34-10-8-16(9-11-34)33(3)4/h5-7,12-14,16H,8-11H2,1-4H3,(H,30,32)/t14-/m1/s1 |
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| InChIKey | MHUYRUYXXXGPCZ-CQSZACIVSA-N |
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| XLogP | 5.19 |
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| TPSA | 57.18 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 476.52 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of 7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine (CID 156527063) is 7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for 7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for 7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(N3CCC(N(C)C)CC3)ncc12.
What is the InChIKey of 7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The InChIKey is MHUYRUYXXXGPCZ-CQSZACIVSA-N. The full InChI is InChI=1S/C24H28F4N6/c1-14(17-6-5-7-20(22(17)25)24(26,27)28)30-23-18-12-21(29-13-19(18)15(2)31-32-23)34-10-8-16(9-11-34)33(3)4/h5-7,12-14,16H,8-11H2,1-4H3,(H,30,32)/t14-/m1/s1.
What are the key properties of 7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine has a molecular weight of 476.52 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156527063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).