About 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 139350096) has the molecular formula C30H24FN5O4
and a molecular weight of 537.55 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.
Molecular Properties
| Compound Name | 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide |
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| PubChem CID | 139350096 |
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| Molecular Formula | C30H24FN5O4 |
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| Molecular Weight | 537.55 g/mol |
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| Exact Mass | 537.18 |
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| IUPAC Name | 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1H-pyrazol-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-c1cn[nH]c1 |
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| InChI | InChI=1S/C30H24FN5O4/c1-39-27-15-25-24(14-23(27)18-16-33-34-17-18)26(10-13-32-25)40-22-8-6-21(7-9-22)36-29(38)30(11-12-30)28(37)35-20-4-2-19(31)3-5-20/h2-10,13-17H,11-12H2,1H3,(H,33,34)(H,35,37)(H,36,38) |
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| InChIKey | XIFMVUHKJZTOJB-UHFFFAOYSA-N |
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| XLogP | 5.92 |
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| TPSA | 118.23 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 537.55 |
| LogP ≤ 5 | 5.92 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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-(1H-pyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 139350096) is 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1H-pyrazol-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-(1H-pyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1-c1cn[nH]c1.
What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is XIFMVUHKJZTOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN5O4/c1-39-27-15-25-24(14-23(27)18-16-33-34-17-18)26(10-13-32-25)40-22-8-6-21(7-9-22)36-29(38)30(11-12-30)28(37)35-20-4-2-19(31)3-5-20/h2-10,13-17H,11-12H2,1H3,(H,33,34)(H,35,37)(H,36,38).
What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 537.55 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139350096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).