About 2-[3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(tetrazol-1-yl)phenyl]methyl]acetamide
2-[3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(tetrazol-1-yl)phenyl]methyl]acetamide (PubChem CID 10206231) has the molecular formula C21H19F2N9O3
and a molecular weight of 483.44 g/mol. Its IUPAC name is 2-[3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(tetrazol-1-yl)phenyl]methyl]acetamide.
Molecular Properties
| Compound Name | 2-[3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(tetrazol-1-yl)phenyl]methyl]acetamide |
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| PubChem CID | 10206231 |
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| Molecular Formula | C21H19F2N9O3 |
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| Molecular Weight | 483.44 g/mol |
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| Exact Mass | 483.16 |
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| IUPAC Name | 2-[3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(tetrazol-1-yl)phenyl]methyl]acetamide |
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| SMILES | O=C(Cn1ccnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1-n1cnnn1 |
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| InChI | InChI=1S/C21H19F2N9O3/c22-21(23,17-7-3-4-9-32(17)35)13-26-19-20(34)30(10-8-24-19)12-18(33)25-11-15-5-1-2-6-16(15)31-14-27-28-29-31/h1-10,14H,11-13H2,(H,24,26)(H,25,33) |
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| InChIKey | NXHSVNNVHFYXIB-UHFFFAOYSA-N |
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| XLogP | 0.37 |
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| TPSA | 146.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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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 | 483.44 |
| LogP ≤ 5 | 0.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(tetrazol-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(tetrazol-1-yl)phenyl]methyl]acetamide (CID 10206231) is 2-[3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(tetrazol-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(tetrazol-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(tetrazol-1-yl)phenyl]methyl]acetamide is O=C(Cn1ccnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1-n1cnnn1.
What is the InChIKey of 2-[3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(tetrazol-1-yl)phenyl]methyl]acetamide?
The InChIKey is NXHSVNNVHFYXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N9O3/c22-21(23,17-7-3-4-9-32(17)35)13-26-19-20(34)30(10-8-24-19)12-18(33)25-11-15-5-1-2-6-16(15)31-14-27-28-29-31/h1-10,14H,11-13H2,(H,24,26)(H,25,33).
What are the key properties of 2-[3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(tetrazol-1-yl)phenyl]methyl]acetamide?
2-[3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(tetrazol-1-yl)phenyl]methyl]acetamide has a molecular weight of 483.44 g/mol, XLogP of 0.37, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(tetrazol-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 10206231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).