About 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-1-methyl-2-oxo-4-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-1-methyl-2-oxo-4-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 86766921) has the molecular formula C27H23Cl2FN4O3
and a molecular weight of 541.41 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-1-methyl-2-oxo-4-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
Molecular Properties
| Compound Name | 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-1-methyl-2-oxo-4-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one |
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| PubChem CID | 86766921 |
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| Molecular Formula | C27H23Cl2FN4O3 |
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| Molecular Weight | 541.41 g/mol |
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| Exact Mass | 540.11 |
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| IUPAC Name | 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-1-methyl-2-oxo-4-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one |
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| SMILES | COc1cn(C)c(=O)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O |
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| InChI | InChI=1S/C27H23Cl2FN4O3/c1-14(2)33-25-23(31-26(33)18-12-22(35)32(3)13-21(18)37-4)27(36)34(17-9-10-20(30)19(29)11-17)24(25)15-5-7-16(28)8-6-15/h5-14,24H,1-4H3 |
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| InChIKey | FBIRRCPVUJUTLH-UHFFFAOYSA-N |
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| XLogP | 6.03 |
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| TPSA | 69.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.41 |
| LogP ≤ 5 | 6.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-1-methyl-2-oxo-4-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-1-methyl-2-oxo-4-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-1-methyl-2-oxo-4-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 86766921) is 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-1-methyl-2-oxo-4-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-1-methyl-2-oxo-4-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-1-methyl-2-oxo-4-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is COc1cn(C)c(=O)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-1-methyl-2-oxo-4-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is FBIRRCPVUJUTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2FN4O3/c1-14(2)33-25-23(31-26(33)18-12-22(35)32(3)13-21(18)37-4)27(36)34(17-9-10-20(30)19(29)11-17)24(25)15-5-7-16(28)8-6-15/h5-14,24H,1-4H3.
What are the key properties of 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-1-methyl-2-oxo-4-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-1-methyl-2-oxo-4-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 541.41 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-1-methyl-2-oxo-4-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 86766921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).