About 2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (PubChem CID 126164900) has the molecular formula C22H19FN4O5
and a molecular weight of 438.42 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.
Molecular Properties
| Compound Name | 2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide |
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| PubChem CID | 126164900 |
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| Molecular Formula | C22H19FN4O5 |
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| Molecular Weight | 438.42 g/mol |
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| Exact Mass | 438.13 |
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| IUPAC Name | 2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide |
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| SMILES | Cc1c(-c2ccc(/C=N\NC(=O)[C@H](C)NC(=O)c3ccccc3F)o2)cccc1[N+](=O)[O-] |
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| InChI | InChI=1S/C22H19FN4O5/c1-13-16(7-5-9-19(13)27(30)31)20-11-10-15(32-20)12-24-26-21(28)14(2)25-22(29)17-6-3-4-8-18(17)23/h3-12,14H,1-2H3,(H,25,29)(H,26,28)/b24-12-/t14-/m0/s1 |
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| InChIKey | PBERXJFCPALTLK-PUMVZNGMSA-N |
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| XLogP | 3.57 |
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| TPSA | 126.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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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 | 438.42 |
| LogP ≤ 5 | 3.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (CID 126164900) is 2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is Cc1c(-c2ccc(/C=N\NC(=O)[C@H](C)NC(=O)c3ccccc3F)o2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The InChIKey is PBERXJFCPALTLK-PUMVZNGMSA-N. The full InChI is InChI=1S/C22H19FN4O5/c1-13-16(7-5-9-19(13)27(30)31)20-11-10-15(32-20)12-24-26-21(28)14(2)25-22(29)17-6-3-4-8-18(17)23/h3-12,14H,1-2H3,(H,25,29)(H,26,28)/b24-12-/t14-/m0/s1.
What are the key properties of 2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide has a molecular weight of 438.42 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 126164900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).