About 2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid
2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid (PubChem CID 54747347) has the molecular formula C24H21F4N3O5
and a molecular weight of 507.44 g/mol. Its IUPAC name is 2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid |
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| PubChem CID | 54747347 |
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| Molecular Formula | C24H21F4N3O5 |
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| Molecular Weight | 507.44 g/mol |
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| Exact Mass | 507.14 |
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| IUPAC Name | 2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid |
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| SMILES | CC(C)c1nn(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2F)c(=O)c(C(=O)NCC(=O)O)c1O |
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| InChI | InChI=1S/C24H21F4N3O5/c1-12(2)20-21(34)19(22(35)29-10-18(32)33)23(36)31(30-20)11-15-4-3-14(9-17(15)25)13-5-7-16(8-6-13)24(26,27)28/h3-9,12,34H,10-11H2,1-2H3,(H,29,35)(H,32,33) |
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| InChIKey | SZKPZWMBMGCDDY-UHFFFAOYSA-N |
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| XLogP | 3.76 |
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| TPSA | 121.52 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.44 |
| LogP ≤ 5 | 3.76 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid (CID 54747347) is 2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid is CC(C)c1nn(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2F)c(=O)c(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
The InChIKey is SZKPZWMBMGCDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O5/c1-12(2)20-21(34)19(22(35)29-10-18(32)33)23(36)31(30-20)11-15-4-3-14(9-17(15)25)13-5-7-16(8-6-13)24(26,27)28/h3-9,12,34H,10-11H2,1-2H3,(H,29,35)(H,32,33).
What are the key properties of 2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid has a molecular weight of 507.44 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 54747347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).