About (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid (PubChem CID 170589033) has the molecular formula C26H18F5N3O4
and a molecular weight of 531.44 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid |
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| PubChem CID | 170589033 |
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| Molecular Formula | C26H18F5N3O4 |
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| Molecular Weight | 531.44 g/mol |
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| Exact Mass | 531.12 |
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| IUPAC Name | (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid |
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| SMILES | Cn1c(C(F)(F)F)ccc(-c2nccc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc23)c1=O |
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| InChI | InChI=1S/C26H18F5N3O4/c1-34-20(26(29,30)31)9-8-16(24(34)36)22-15-5-2-4-13(14(15)10-11-32-22)12-19(25(37)38)33-23(35)21-17(27)6-3-7-18(21)28/h2-11,19H,12H2,1H3,(H,33,35)(H,37,38)/t19-/m0/s1 |
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| InChIKey | ZCMQQOOVIOMINK-IBGZPJMESA-N |
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| XLogP | 4.32 |
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| TPSA | 101.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.44 |
| LogP ≤ 5 | 4.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid (CID 170589033) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid is Cn1c(C(F)(F)F)ccc(-c2nccc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc23)c1=O.
What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid?
The InChIKey is ZCMQQOOVIOMINK-IBGZPJMESA-N. The full InChI is InChI=1S/C26H18F5N3O4/c1-34-20(26(29,30)31)9-8-16(24(34)36)22-15-5-2-4-13(14(15)10-11-32-22)12-19(25(37)38)33-23(35)21-17(27)6-3-7-18(21)28/h2-11,19H,12H2,1H3,(H,33,35)(H,37,38)/t19-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid?
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid has a molecular weight of 531.44 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid is sourced from PubChem (CID 170589033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).