About (3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol
(3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol (PubChem CID 171104190) has the molecular formula C20H16F6N4O2
and a molecular weight of 458.36 g/mol. Its IUPAC name is (3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol.
Molecular Properties
| Compound Name | (3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol |
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| PubChem CID | 171104190 |
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| Molecular Formula | C20H16F6N4O2 |
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| Molecular Weight | 458.36 g/mol |
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| Exact Mass | 458.12 |
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| IUPAC Name | (3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol |
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| SMILES | C[C@]1(O)CCN(c2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccc(C(F)(F)F)nc23)C1 |
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| InChI | InChI=1S/C20H16F6N4O2/c1-18(32)6-7-30(9-18)17-16-12(4-5-14(27-16)20(24,25)26)15(28-29-17)11-3-2-10(8-13(11)31)19(21,22)23/h2-5,8,31-32H,6-7,9H2,1H3/t18-/m0/s1 |
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| InChIKey | XOMMBZDWBPTKQB-SFHVURJKSA-N |
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| XLogP | 4.40 |
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| TPSA | 82.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 458.36 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol?
The IUPAC name of (3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol (CID 171104190) is (3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol is C[C@]1(O)CCN(c2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccc(C(F)(F)F)nc23)C1.
What is the InChIKey of (3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol?
The InChIKey is XOMMBZDWBPTKQB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H16F6N4O2/c1-18(32)6-7-30(9-18)17-16-12(4-5-14(27-16)20(24,25)26)15(28-29-17)11-3-2-10(8-13(11)31)19(21,22)23/h2-5,8,31-32H,6-7,9H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol?
(3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol has a molecular weight of 458.36 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 171104190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).