About 1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 139367669) has the molecular formula C29H23FN6O3
and a molecular weight of 522.54 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.
Molecular Properties
| Compound Name | 1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide |
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| PubChem CID | 139367669 |
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| Molecular Formula | C29H23FN6O3 |
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| Molecular Weight | 522.54 g/mol |
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| Exact Mass | 522.18 |
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| IUPAC Name | 1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide |
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| SMILES | Cn1cc(-c2ccc3ncnc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3c2)cn1 |
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| InChI | InChI=1S/C29H23FN6O3/c1-36-16-19(15-33-36)18-2-11-25-24(14-18)26(32-17-31-25)39-23-9-7-22(8-10-23)35-28(38)29(12-13-29)27(37)34-21-5-3-20(30)4-6-21/h2-11,14-17H,12-13H2,1H3,(H,34,37)(H,35,38) |
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| InChIKey | ZTICTKZVJDVKPL-UHFFFAOYSA-N |
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| XLogP | 5.32 |
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| TPSA | 111.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 522.54 |
| LogP ≤ 5 | 5.32 |
| 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-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 139367669) is 1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is Cn1cc(-c2ccc3ncnc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3c2)cn1.
What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is ZTICTKZVJDVKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN6O3/c1-36-16-19(15-33-36)18-2-11-25-24(14-18)26(32-17-31-25)39-23-9-7-22(8-10-23)35-28(38)29(12-13-29)27(37)34-21-5-3-20(30)4-6-21/h2-11,14-17H,12-13H2,1H3,(H,34,37)(H,35,38).
What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 522.54 g/mol, XLogP of 5.32, 7 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-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139367669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).