About 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile
2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile (PubChem CID 71679442) has the molecular formula C28H22Cl2FN5O2
and a molecular weight of 550.42 g/mol. Its IUPAC name is 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile.
Molecular Properties
| Compound Name | 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile |
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| PubChem CID | 71679442 |
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| Molecular Formula | C28H22Cl2FN5O2 |
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| Molecular Weight | 550.42 g/mol |
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| Exact Mass | 549.11 |
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| IUPAC Name | 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile |
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| SMILES | COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O |
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| InChI | InChI=1S/C28H22Cl2FN5O2/c1-15(2)35-26-24(34-27(35)19-13-18(11-12-32)33-14-22(19)38-3)28(37)36(21-6-4-5-20(30)23(21)31)25(26)16-7-9-17(29)10-8-16/h4-10,13-15,25H,11H2,1-3H3 |
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| InChIKey | ZKMWZPFDSPCJMI-UHFFFAOYSA-N |
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| XLogP | 6.80 |
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| TPSA | 84.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 550.42 |
| LogP ≤ 5 | 6.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile (CID 71679442) is 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile is COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O.
What is the InChIKey of 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile?
The InChIKey is ZKMWZPFDSPCJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2FN5O2/c1-15(2)35-26-24(34-27(35)19-13-18(11-12-32)33-14-22(19)38-3)28(37)36(21-6-4-5-20(30)23(21)31)25(26)16-7-9-17(29)10-8-16/h4-10,13-15,25H,11H2,1-3H3.
What are the key properties of 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile?
2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile has a molecular weight of 550.42 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile is sourced from PubChem (CID 71679442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).