About 1-[[4-chloro-3-[[6-fluoro-2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
1-[[4-chloro-3-[[6-fluoro-2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 59483993) has the molecular formula C27H20ClF4N5O2
and a molecular weight of 557.94 g/mol. Its IUPAC name is 1-[[4-chloro-3-[[6-fluoro-2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.
Molecular Properties
| Compound Name | 1-[[4-chloro-3-[[6-fluoro-2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one |
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| PubChem CID | 59483993 |
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| Molecular Formula | C27H20ClF4N5O2 |
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| Molecular Weight | 557.94 g/mol |
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| Exact Mass | 557.12 |
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| IUPAC Name | 1-[[4-chloro-3-[[6-fluoro-2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one |
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| SMILES | Cc1cc(-c2ccnn2C)c2cc(F)cc(OCc3c(Cl)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1 |
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| InChI | InChI=1S/C27H20ClF4N5O2/c1-15-10-17(23-6-8-34-36(23)2)18-11-16(29)12-24(25(18)35-15)39-14-19-21(28)5-7-33-22(19)13-37-9-3-4-20(26(37)38)27(30,31)32/h3-12H,13-14H2,1-2H3 |
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| InChIKey | PFKKDVPNEPTQOZ-UHFFFAOYSA-N |
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| XLogP | 5.94 |
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| TPSA | 74.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.94 |
| LogP ≤ 5 | 5.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 1-[[4-chloro-3-[[6-fluoro-2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[[4-chloro-3-[[6-fluoro-2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[4-chloro-3-[[6-fluoro-2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (CID 59483993) is 1-[[4-chloro-3-[[6-fluoro-2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[4-chloro-3-[[6-fluoro-2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[4-chloro-3-[[6-fluoro-2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is Cc1cc(-c2ccnn2C)c2cc(F)cc(OCc3c(Cl)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1.
What is the InChIKey of 1-[[4-chloro-3-[[6-fluoro-2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is PFKKDVPNEPTQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF4N5O2/c1-15-10-17(23-6-8-34-36(23)2)18-11-16(29)12-24(25(18)35-15)39-14-19-21(28)5-7-33-22(19)13-37-9-3-4-20(26(37)38)27(30,31)32/h3-12H,13-14H2,1-2H3.
What are the key properties of 1-[[4-chloro-3-[[6-fluoro-2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
1-[[4-chloro-3-[[6-fluoro-2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 557.94 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-[[6-fluoro-2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59483993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).