About 8-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluoroanilino]-3-methyl-2-[4-(trifluoromethoxy)phenyl]-2,7-naphthyridin-1-one
8-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluoroanilino]-3-methyl-2-[4-(trifluoromethoxy)phenyl]-2,7-naphthyridin-1-one (PubChem CID 155522675) has the molecular formula C27H18ClF4N5O3
and a molecular weight of 571.92 g/mol. Its IUPAC name is 8-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluoroanilino]-3-methyl-2-[4-(trifluoromethoxy)phenyl]-2,7-naphthyridin-1-one.
Molecular Properties
| Compound Name | 8-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluoroanilino]-3-methyl-2-[4-(trifluoromethoxy)phenyl]-2,7-naphthyridin-1-one |
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| PubChem CID | 155522675 |
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| Molecular Formula | C27H18ClF4N5O3 |
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| Molecular Weight | 571.92 g/mol |
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| Exact Mass | 571.10 |
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| IUPAC Name | 8-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluoroanilino]-3-methyl-2-[4-(trifluoromethoxy)phenyl]-2,7-naphthyridin-1-one |
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| SMILES | Cc1cc2ccnc(Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)c2c(=O)n1-c1ccc(OC(F)(F)F)cc1 |
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| InChI | InChI=1S/C27H18ClF4N5O3/c1-14-12-15-8-10-35-25(22(15)26(38)37(14)17-3-5-18(6-4-17)40-27(30,31)32)36-16-2-7-20(19(29)13-16)39-21-9-11-34-24(33)23(21)28/h2-13H,1H3,(H2,33,34)(H,35,36) |
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| InChIKey | JKDXAGAWFQWBCY-UHFFFAOYSA-N |
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| XLogP | 6.90 |
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| TPSA | 104.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.92 |
| LogP ≤ 5 | 6.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 8-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluoroanilino]-3-methyl-2-[4-(trifluoromethoxy)phenyl]-2,7-naphthyridin-1-one?
The IUPAC name of 8-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluoroanilino]-3-methyl-2-[4-(trifluoromethoxy)phenyl]-2,7-naphthyridin-1-one (CID 155522675) is 8-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluoroanilino]-3-methyl-2-[4-(trifluoromethoxy)phenyl]-2,7-naphthyridin-1-one.
What is the SMILES notation for 8-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluoroanilino]-3-methyl-2-[4-(trifluoromethoxy)phenyl]-2,7-naphthyridin-1-one?
The canonical SMILES for 8-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluoroanilino]-3-methyl-2-[4-(trifluoromethoxy)phenyl]-2,7-naphthyridin-1-one is Cc1cc2ccnc(Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)c2c(=O)n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 8-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluoroanilino]-3-methyl-2-[4-(trifluoromethoxy)phenyl]-2,7-naphthyridin-1-one?
The InChIKey is JKDXAGAWFQWBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF4N5O3/c1-14-12-15-8-10-35-25(22(15)26(38)37(14)17-3-5-18(6-4-17)40-27(30,31)32)36-16-2-7-20(19(29)13-16)39-21-9-11-34-24(33)23(21)28/h2-13H,1H3,(H2,33,34)(H,35,36).
What are the key properties of 8-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluoroanilino]-3-methyl-2-[4-(trifluoromethoxy)phenyl]-2,7-naphthyridin-1-one?
8-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluoroanilino]-3-methyl-2-[4-(trifluoromethoxy)phenyl]-2,7-naphthyridin-1-one has a molecular weight of 571.92 g/mol, XLogP of 6.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluoroanilino]-3-methyl-2-[4-(trifluoromethoxy)phenyl]-2,7-naphthyridin-1-one is sourced from PubChem (CID 155522675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).