About 1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1R)-1-phenylethyl]cyclopropane-1,1-dicarboxamide
1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1R)-1-phenylethyl]cyclopropane-1,1-dicarboxamide (PubChem CID 67409375) has the molecular formula C28H26FN5O3
and a molecular weight of 499.55 g/mol. Its IUPAC name is 1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1R)-1-phenylethyl]cyclopropane-1,1-dicarboxamide.
Molecular Properties
| Compound Name | 1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1R)-1-phenylethyl]cyclopropane-1,1-dicarboxamide |
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| PubChem CID | 67409375 |
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| Molecular Formula | C28H26FN5O3 |
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| Molecular Weight | 499.55 g/mol |
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| Exact Mass | 499.20 |
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| IUPAC Name | 1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1R)-1-phenylethyl]cyclopropane-1,1-dicarboxamide |
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| SMILES | C[C@@H](NC(=O)C1(C(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(F)c2)CC1)c1ccccc1 |
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| InChI | InChI=1S/C28H26FN5O3/c1-18(19-6-4-3-5-7-19)32-26(35)28(11-12-28)27(36)33-21-8-9-25(23(29)14-21)37-22-10-13-30-24(15-22)20-16-31-34(2)17-20/h3-10,13-18H,11-12H2,1-2H3,(H,32,35)(H,33,36)/t18-/m1/s1 |
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| InChIKey | QSLSBVYNOVGGSO-GOSISDBHSA-N |
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| XLogP | 5.01 |
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| TPSA | 98.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 499.55 |
| LogP ≤ 5 | 5.01 |
| H-Bond Donors ≤ 5 | 2 |
| 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-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1R)-1-phenylethyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1R)-1-phenylethyl]cyclopropane-1,1-dicarboxamide (CID 67409375) is 1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1R)-1-phenylethyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1R)-1-phenylethyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1R)-1-phenylethyl]cyclopropane-1,1-dicarboxamide is C[C@@H](NC(=O)C1(C(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(F)c2)CC1)c1ccccc1.
What is the InChIKey of 1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1R)-1-phenylethyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is QSLSBVYNOVGGSO-GOSISDBHSA-N. The full InChI is InChI=1S/C28H26FN5O3/c1-18(19-6-4-3-5-7-19)32-26(35)28(11-12-28)27(36)33-21-8-9-25(23(29)14-21)37-22-10-13-30-24(15-22)20-16-31-34(2)17-20/h3-10,13-18H,11-12H2,1-2H3,(H,32,35)(H,33,36)/t18-/m1/s1.
What are the key properties of 1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1R)-1-phenylethyl]cyclopropane-1,1-dicarboxamide?
1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1R)-1-phenylethyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 499.55 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1R)-1-phenylethyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 67409375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).