About [5-[5-[N-(aminomethylidene)-N'-[3-(4-fluorophenyl)propanoyl]carbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl acetate
[5-[5-[N-(aminomethylidene)-N'-[3-(4-fluorophenyl)propanoyl]carbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl acetate (PubChem CID 166531408) has the molecular formula C22H25FN4O4
and a molecular weight of 428.46 g/mol. Its IUPAC name is [5-[5-[N-(aminomethylidene)-N'-[3-(4-fluorophenyl)propanoyl]carbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl acetate.
Molecular Properties
| Compound Name | [5-[5-[N-(aminomethylidene)-N'-[3-(4-fluorophenyl)propanoyl]carbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl acetate |
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| PubChem CID | 166531408 |
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| Molecular Formula | C22H25FN4O4 |
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| Molecular Weight | 428.46 g/mol |
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| Exact Mass | 428.19 |
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| IUPAC Name | [5-[5-[N-(aminomethylidene)-N'-[3-(4-fluorophenyl)propanoyl]carbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl acetate |
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| SMILES | CC(=O)OCC1CCC(c2ccc(C(=N/C(=O)CCc3ccc(F)cc3)/N=C/N)[nH]2)O1 |
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| InChI | InChI=1S/C22H25FN4O4/c1-14(28)30-12-17-7-10-20(31-17)18-8-9-19(26-18)22(25-13-24)27-21(29)11-4-15-2-5-16(23)6-3-15/h2-3,5-6,8-9,13,17,20,26H,4,7,10-12H2,1H3,(H2,24,25,27,29) |
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| InChIKey | HAIRUABILULMAK-UHFFFAOYSA-N |
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| XLogP | 2.83 |
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| TPSA | 119.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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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 | 428.46 |
| LogP ≤ 5 | 2.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[5-[N-(aminomethylidene)-N'-[3-(4-fluorophenyl)propanoyl]carbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [5-[5-[N-(aminomethylidene)-N'-[3-(4-fluorophenyl)propanoyl]carbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl acetate (CID 166531408) is [5-[5-[N-(aminomethylidene)-N'-[3-(4-fluorophenyl)propanoyl]carbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [5-[5-[N-(aminomethylidene)-N'-[3-(4-fluorophenyl)propanoyl]carbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [5-[5-[N-(aminomethylidene)-N'-[3-(4-fluorophenyl)propanoyl]carbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl acetate is CC(=O)OCC1CCC(c2ccc(C(=N/C(=O)CCc3ccc(F)cc3)/N=C/N)[nH]2)O1.
What is the InChIKey of [5-[5-[N-(aminomethylidene)-N'-[3-(4-fluorophenyl)propanoyl]carbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl acetate?
The InChIKey is HAIRUABILULMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-14(28)30-12-17-7-10-20(31-17)18-8-9-19(26-18)22(25-13-24)27-21(29)11-4-15-2-5-16(23)6-3-15/h2-3,5-6,8-9,13,17,20,26H,4,7,10-12H2,1H3,(H2,24,25,27,29).
What are the key properties of [5-[5-[N-(aminomethylidene)-N'-[3-(4-fluorophenyl)propanoyl]carbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl acetate?
[5-[5-[N-(aminomethylidene)-N'-[3-(4-fluorophenyl)propanoyl]carbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl acetate has a molecular weight of 428.46 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[N-(aminomethylidene)-N'-[3-(4-fluorophenyl)propanoyl]carbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 166531408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).