About 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyridin-2-one
1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 59483905) has the molecular formula C27H21ClF3N5O2
and a molecular weight of 539.95 g/mol. Its IUPAC name is 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyridin-2-one.
Molecular Properties
| Compound Name | 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyridin-2-one |
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| PubChem CID | 59483905 |
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| Molecular Formula | C27H21ClF3N5O2 |
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| Molecular Weight | 539.95 g/mol |
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| Exact Mass | 539.13 |
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| IUPAC Name | 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyridin-2-one |
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| SMILES | Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3Cn3cc(C(F)(F)F)ccc3=O)c2n1 |
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| InChI | InChI=1S/C27H21ClF3N5O2/c1-16-10-20(23-8-9-33-35(23)2)19-4-3-5-24(26(19)34-16)38-15-21-17(11-32-12-22(21)28)13-36-14-18(27(29,30)31)6-7-25(36)37/h3-12,14H,13,15H2,1-2H3 |
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| InChIKey | ZEJKTJNPHINDDR-UHFFFAOYSA-N |
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| XLogP | 5.80 |
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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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 539.95 |
| LogP ≤ 5 | 5.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyridin-2-one (CID 59483905) is 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyridin-2-one is Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3Cn3cc(C(F)(F)F)ccc3=O)c2n1.
What is the InChIKey of 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is ZEJKTJNPHINDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N5O2/c1-16-10-20(23-8-9-33-35(23)2)19-4-3-5-24(26(19)34-16)38-15-21-17(11-32-12-22(21)28)13-36-14-18(27(29,30)31)6-7-25(36)37/h3-12,14H,13,15H2,1-2H3.
What are the key properties of 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyridin-2-one?
1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 539.95 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59483905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).