About 4-[5-(3-chloro-2-fluorophenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
4-[5-(3-chloro-2-fluorophenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile (PubChem CID 90058450) has the molecular formula C30H23ClFN5O2
and a molecular weight of 540.00 g/mol. Its IUPAC name is 4-[5-(3-chloro-2-fluorophenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile.
Molecular Properties
| Compound Name | 4-[5-(3-chloro-2-fluorophenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile |
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| PubChem CID | 90058450 |
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| Molecular Formula | C30H23ClFN5O2 |
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| Molecular Weight | 540.00 g/mol |
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| Exact Mass | 539.15 |
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| IUPAC Name | 4-[5-(3-chloro-2-fluorophenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile |
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| SMILES | COc1cnc(CC#N)cc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O |
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| InChI | InChI=1S/C30H23ClFN5O2/c1-17(2)36-25(21-13-20(11-12-33)35-16-26(21)39-3)14-22-29(36)28(19-9-7-18(15-34)8-10-19)37(30(22)38)24-6-4-5-23(31)27(24)32/h4-10,13-14,16-17,28H,11H2,1-3H3 |
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| InChIKey | RWYNHMVMXJDBQA-UHFFFAOYSA-N |
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| XLogP | 6.62 |
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| TPSA | 94.94 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.00 |
| LogP ≤ 5 | 6.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 4-[5-(3-chloro-2-fluorophenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[5-(3-chloro-2-fluorophenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?
The IUPAC name of 4-[5-(3-chloro-2-fluorophenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile (CID 90058450) is 4-[5-(3-chloro-2-fluorophenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-(3-chloro-2-fluorophenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?
The canonical SMILES for 4-[5-(3-chloro-2-fluorophenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile is COc1cnc(CC#N)cc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O.
What is the InChIKey of 4-[5-(3-chloro-2-fluorophenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?
The InChIKey is RWYNHMVMXJDBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClFN5O2/c1-17(2)36-25(21-13-20(11-12-33)35-16-26(21)39-3)14-22-29(36)28(19-9-7-18(15-34)8-10-19)37(30(22)38)24-6-4-5-23(31)27(24)32/h4-10,13-14,16-17,28H,11H2,1-3H3.
What are the key properties of 4-[5-(3-chloro-2-fluorophenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?
4-[5-(3-chloro-2-fluorophenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile has a molecular weight of 540.00 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloro-2-fluorophenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile is sourced from PubChem (CID 90058450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).