About 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 139350548) has the molecular formula C31H26FN5O4
and a molecular weight of 551.58 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.
Molecular Properties
| Compound Name | 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide |
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| PubChem CID | 139350548 |
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| Molecular Formula | C31H26FN5O4 |
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| Molecular Weight | 551.58 g/mol |
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| Exact Mass | 551.20 |
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| IUPAC Name | 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide |
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| SMILES | COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1-c1cnn(C)c1 |
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| InChI | InChI=1S/C31H26FN5O4/c1-37-18-19(17-34-37)24-15-25-26(16-28(24)40-2)33-14-11-27(25)41-23-9-7-22(8-10-23)36-30(39)31(12-13-31)29(38)35-21-5-3-20(32)4-6-21/h3-11,14-18H,12-13H2,1-2H3,(H,35,38)(H,36,39) |
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| InChIKey | OTNUPAPVJDAWSK-UHFFFAOYSA-N |
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| XLogP | 5.93 |
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| TPSA | 107.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.58 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 139350548) is 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1-c1cnn(C)c1.
What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is OTNUPAPVJDAWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O4/c1-37-18-19(17-34-37)24-15-25-26(16-28(24)40-2)33-14-11-27(25)41-23-9-7-22(8-10-23)36-30(39)31(12-13-31)29(38)35-21-5-3-20(32)4-6-21/h3-11,14-18H,12-13H2,1-2H3,(H,35,38)(H,36,39).
What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 551.58 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139350548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).