About 1-N'-[2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
1-N'-[2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 67412025) has the molecular formula C25H20F2N6O3
and a molecular weight of 490.47 g/mol. Its IUPAC name is 1-N'-[2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
Molecular Properties
| Compound Name | 1-N'-[2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide |
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| PubChem CID | 67412025 |
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| Molecular Formula | C25H20F2N6O3 |
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| Molecular Weight | 490.47 g/mol |
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| Exact Mass | 490.16 |
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| IUPAC Name | 1-N'-[2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide |
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| SMILES | Cn1cc(-c2ccnc(Oc3ccc(F)c(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)c3)n2)cn1 |
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| InChI | InChI=1S/C25H20F2N6O3/c1-32-14-15(13-30-32)20-8-11-29-24(31-20)36-18-6-7-19(27)21(12-18)33(17-4-2-16(26)3-5-17)23(35)25(9-10-25)22(28)34/h2-8,11-14H,9-10H2,1H3,(H2,28,34) |
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| InChIKey | HGCBLDCARIJNPC-UHFFFAOYSA-N |
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| XLogP | 3.88 |
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| TPSA | 116.23 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 490.47 |
| LogP ≤ 5 | 3.88 |
| H-Bond Donors ≤ 5 | 1 |
| 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'-[2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 67412025) is 1-N'-[2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is Cn1cc(-c2ccnc(Oc3ccc(F)c(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)c3)n2)cn1.
What is the InChIKey of 1-N'-[2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is HGCBLDCARIJNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O3/c1-32-14-15(13-30-32)20-8-11-29-24(31-20)36-18-6-7-19(27)21(12-18)33(17-4-2-16(26)3-5-17)23(35)25(9-10-25)22(28)34/h2-8,11-14H,9-10H2,1H3,(H2,28,34).
What are the key properties of 1-N'-[2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 490.47 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 67412025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).