About 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methyl-2-oxopyrrolidine-3-carboxamide
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 86267730) has the molecular formula C23H19F2N7O3
and a molecular weight of 479.45 g/mol. Its IUPAC name is 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methyl-2-oxopyrrolidine-3-carboxamide.
Molecular Properties
| Compound Name | 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methyl-2-oxopyrrolidine-3-carboxamide |
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| PubChem CID | 86267730 |
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| Molecular Formula | C23H19F2N7O3 |
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| Molecular Weight | 479.45 g/mol |
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| Exact Mass | 479.15 |
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| IUPAC Name | 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methyl-2-oxopyrrolidine-3-carboxamide |
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| SMILES | CC1(C(N)=O)CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C1=O |
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| InChI | InChI=1S/C23H19F2N7O3/c1-23(21(26)33)7-8-31(22(23)34)20-15(25)11-27-19(28-20)17-10-18(16-6-9-35-30-16)32(29-17)12-13-4-2-3-5-14(13)24/h2-6,9-11H,7-8,12H2,1H3,(H2,26,33) |
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| InChIKey | YQFWSGLNMKSJNC-UHFFFAOYSA-N |
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| XLogP | 2.55 |
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| TPSA | 133.03 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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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 | 479.45 |
| LogP ≤ 5 | 2.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methyl-2-oxopyrrolidine-3-carboxamide (CID 86267730) is 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methyl-2-oxopyrrolidine-3-carboxamide is CC1(C(N)=O)CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C1=O.
What is the InChIKey of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is YQFWSGLNMKSJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N7O3/c1-23(21(26)33)7-8-31(22(23)34)20-15(25)11-27-19(28-20)17-10-18(16-6-9-35-30-16)32(29-17)12-13-4-2-3-5-14(13)24/h2-6,9-11H,7-8,12H2,1H3,(H2,26,33).
What are the key properties of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methyl-2-oxopyrrolidine-3-carboxamide?
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 479.45 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 86267730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).