About 5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537725) has the molecular formula C35H33N5O4S
and a molecular weight of 619.75 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
Molecular Properties
| Compound Name | 5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile |
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| PubChem CID | 118537725 |
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| Molecular Formula | C35H33N5O4S |
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| Molecular Weight | 619.75 g/mol |
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| Exact Mass | 619.23 |
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| IUPAC Name | 5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile |
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| SMILES | N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCNCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1 |
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| InChI | InChI=1S/C35H33N5O4S/c36-24-27-22-26(8-11-34(27)44-29-13-20-43-21-14-29)31-12-15-38-35-32(31)23-33(40(35)45(41,42)30-4-2-1-3-5-30)25-6-9-28(10-7-25)39-18-16-37-17-19-39/h1-12,15,22-23,29,37H,13-14,16-21H2 |
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| InChIKey | UFNYXCIZGOKPIM-UHFFFAOYSA-N |
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| XLogP | 5.45 |
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| TPSA | 109.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 619.75 |
| LogP ≤ 5 | 5.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537725) is 5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCNCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is UFNYXCIZGOKPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O4S/c36-24-27-22-26(8-11-34(27)44-29-13-20-43-21-14-29)31-12-15-38-35-32(31)23-33(40(35)45(41,42)30-4-2-1-3-5-30)25-6-9-28(10-7-25)39-18-16-37-17-19-39/h1-12,15,22-23,29,37H,13-14,16-21H2.
What are the key properties of 5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 619.75 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).