About methyl 2-[[7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate
methyl 2-[[7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate (PubChem CID 53084124) has the molecular formula C27H26FN5O5
and a molecular weight of 519.53 g/mol. Its IUPAC name is methyl 2-[[7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate.
Molecular Properties
| Compound Name | methyl 2-[[7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate |
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| PubChem CID | 53084124 |
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| Molecular Formula | C27H26FN5O5 |
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| Molecular Weight | 519.53 g/mol |
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| Exact Mass | 519.19 |
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| IUPAC Name | methyl 2-[[7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate |
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| SMILES | COC(=O)c1ccccc1NC(=O)c1ncn2c1C(=O)N(C1CC1)C(C)(C(=O)NCc1ccc(F)cc1)C2 |
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| InChI | InChI=1S/C27H26FN5O5/c1-27(26(37)29-13-16-7-9-17(28)10-8-16)14-32-15-30-21(22(32)24(35)33(27)18-11-12-18)23(34)31-20-6-4-3-5-19(20)25(36)38-2/h3-10,15,18H,11-14H2,1-2H3,(H,29,37)(H,31,34) |
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| InChIKey | AVJVLNZAWRIKDR-UHFFFAOYSA-N |
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| XLogP | 2.75 |
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| TPSA | 122.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.53 |
| LogP ≤ 5 | 2.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[[7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate (CID 53084124) is methyl 2-[[7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ncn2c1C(=O)N(C1CC1)C(C)(C(=O)NCc1ccc(F)cc1)C2.
What is the InChIKey of methyl 2-[[7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate?
The InChIKey is AVJVLNZAWRIKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O5/c1-27(26(37)29-13-16-7-9-17(28)10-8-16)14-32-15-30-21(22(32)24(35)33(27)18-11-12-18)23(34)31-20-6-4-3-5-19(20)25(36)38-2/h3-10,15,18H,11-14H2,1-2H3,(H,29,37)(H,31,34).
What are the key properties of methyl 2-[[7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate?
methyl 2-[[7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate has a molecular weight of 519.53 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-cyclopropyl-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 53084124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).