About 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118552058) has the molecular formula C32H30N6O3
and a molecular weight of 546.63 g/mol. Its IUPAC name is 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
Molecular Properties
| Compound Name | 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile |
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| PubChem CID | 118552058 |
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| Molecular Formula | C32H30N6O3 |
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| Molecular Weight | 546.63 g/mol |
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| Exact Mass | 546.24 |
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| IUPAC Name | 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile |
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| SMILES | N#CCC(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4[nH]3)cc2)CC1 |
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| InChI | InChI=1S/C32H30N6O3/c33-11-7-31(39)38-15-13-37(14-16-38)25-4-1-22(2-5-25)29-20-28-27(8-12-35-32(28)36-29)23-3-6-30(24(19-23)21-34)41-26-9-17-40-18-10-26/h1-6,8,12,19-20,26H,7,9-10,13-18H2,(H,35,36) |
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| InChIKey | MOJCQDXFXGBVOX-UHFFFAOYSA-N |
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| XLogP | 4.89 |
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| TPSA | 118.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 546.63 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118552058) is 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#CCC(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4[nH]3)cc2)CC1.
What is the InChIKey of 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is MOJCQDXFXGBVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O3/c33-11-7-31(39)38-15-13-37(14-16-38)25-4-1-22(2-5-25)29-20-28-27(8-12-35-32(28)36-29)23-3-6-30(24(19-23)21-34)41-26-9-17-40-18-10-26/h1-6,8,12,19-20,26H,7,9-10,13-18H2,(H,35,36).
What are the key properties of 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 546.63 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118552058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).