About 1-N'-(3-cyano-4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
1-N'-(3-cyano-4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 67412590) has the molecular formula C27H20F2N6O3
and a molecular weight of 514.49 g/mol. Its IUPAC name is 1-N'-(3-cyano-4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide.
Molecular Properties
| Compound Name | 1-N'-(3-cyano-4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide |
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| PubChem CID | 67412590 |
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| Molecular Formula | C27H20F2N6O3 |
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| Molecular Weight | 514.49 g/mol |
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| Exact Mass | 514.16 |
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| IUPAC Name | 1-N'-(3-cyano-4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide |
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| SMILES | Cn1cc(-c2cc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)c(C#N)c4)c(F)c3)ccn2)cn1 |
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| InChI | InChI=1S/C27H20F2N6O3/c1-34-15-17(14-33-34)23-12-20(6-9-32-23)38-19-3-5-24(22(29)11-19)35(26(37)27(7-8-27)25(31)36)18-2-4-21(28)16(10-18)13-30/h2-6,9-12,14-15H,7-8H2,1H3,(H2,31,36) |
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| InChIKey | FJPYBVWDTPGZLW-UHFFFAOYSA-N |
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| XLogP | 4.35 |
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| TPSA | 127.13 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.49 |
| LogP ≤ 5 | 4.35 |
| 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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Analyze 1-N'-(3-cyano-4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-N'-(3-cyano-4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(3-cyano-4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide (CID 67412590) is 1-N'-(3-cyano-4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(3-cyano-4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(3-cyano-4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide is Cn1cc(-c2cc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)c(C#N)c4)c(F)c3)ccn2)cn1.
What is the InChIKey of 1-N'-(3-cyano-4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is FJPYBVWDTPGZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N6O3/c1-34-15-17(14-33-34)23-12-20(6-9-32-23)38-19-3-5-24(22(29)11-19)35(26(37)27(7-8-27)25(31)36)18-2-4-21(28)16(10-18)13-30/h2-6,9-12,14-15H,7-8H2,1H3,(H2,31,36).
What are the key properties of 1-N'-(3-cyano-4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?
1-N'-(3-cyano-4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 514.49 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(3-cyano-4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 67412590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).