About [3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-5-(1-methyl-6-oxo-3-pyridinyl)-6-(1,3-oxazol-2-yl)pyrazin-2-yl]carbamic acid
[3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-5-(1-methyl-6-oxo-3-pyridinyl)-6-(1,3-oxazol-2-yl)pyrazin-2-yl]carbamic acid (PubChem CID 155209303) has the molecular formula C21H16FN7O5
and a molecular weight of 465.40 g/mol. Its IUPAC name is [3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-5-(1-methyl-6-oxo-3-pyridinyl)-6-(1,3-oxazol-2-yl)pyrazin-2-yl]carbamic acid.
Molecular Properties
| Compound Name | [3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-5-(1-methyl-6-oxo-3-pyridinyl)-6-(1,3-oxazol-2-yl)pyrazin-2-yl]carbamic acid |
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| PubChem CID | 155209303 |
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| Molecular Formula | C21H16FN7O5 |
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| Molecular Weight | 465.40 g/mol |
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| Exact Mass | 465.12 |
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| IUPAC Name | [3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-5-(1-methyl-6-oxo-3-pyridinyl)-6-(1,3-oxazol-2-yl)pyrazin-2-yl]carbamic acid |
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| SMILES | Cn1cc(-c2nc(C(=O)NCc3ncccc3F)c(NC(=O)O)nc2-c2ncco2)ccc1=O |
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| InChI | InChI=1S/C21H16FN7O5/c1-29-10-11(4-5-14(29)30)15-16(20-24-7-8-34-20)27-18(28-21(32)33)17(26-15)19(31)25-9-13-12(22)3-2-6-23-13/h2-8,10H,9H2,1H3,(H,25,31)(H,27,28)(H,32,33) |
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| InChIKey | AFUAQVSNYKTTEX-UHFFFAOYSA-N |
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| XLogP | 2.05 |
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| TPSA | 165.13 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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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 | 465.40 |
| LogP ≤ 5 | 2.05 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-5-(1-methyl-6-oxo-3-pyridinyl)-6-(1,3-oxazol-2-yl)pyrazin-2-yl]carbamic acid?
The IUPAC name of [3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-5-(1-methyl-6-oxo-3-pyridinyl)-6-(1,3-oxazol-2-yl)pyrazin-2-yl]carbamic acid (CID 155209303) is [3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-5-(1-methyl-6-oxo-3-pyridinyl)-6-(1,3-oxazol-2-yl)pyrazin-2-yl]carbamic acid.
What is the SMILES notation for [3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-5-(1-methyl-6-oxo-3-pyridinyl)-6-(1,3-oxazol-2-yl)pyrazin-2-yl]carbamic acid?
The canonical SMILES for [3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-5-(1-methyl-6-oxo-3-pyridinyl)-6-(1,3-oxazol-2-yl)pyrazin-2-yl]carbamic acid is Cn1cc(-c2nc(C(=O)NCc3ncccc3F)c(NC(=O)O)nc2-c2ncco2)ccc1=O.
What is the InChIKey of [3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-5-(1-methyl-6-oxo-3-pyridinyl)-6-(1,3-oxazol-2-yl)pyrazin-2-yl]carbamic acid?
The InChIKey is AFUAQVSNYKTTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7O5/c1-29-10-11(4-5-14(29)30)15-16(20-24-7-8-34-20)27-18(28-21(32)33)17(26-15)19(31)25-9-13-12(22)3-2-6-23-13/h2-8,10H,9H2,1H3,(H,25,31)(H,27,28)(H,32,33).
What are the key properties of [3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-5-(1-methyl-6-oxo-3-pyridinyl)-6-(1,3-oxazol-2-yl)pyrazin-2-yl]carbamic acid?
[3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-5-(1-methyl-6-oxo-3-pyridinyl)-6-(1,3-oxazol-2-yl)pyrazin-2-yl]carbamic acid has a molecular weight of 465.40 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-5-(1-methyl-6-oxo-3-pyridinyl)-6-(1,3-oxazol-2-yl)pyrazin-2-yl]carbamic acid is sourced from PubChem (CID 155209303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).