About 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile (PubChem CID 118552000) has the molecular formula C35H33N5O4S
and a molecular weight of 619.75 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile.
Molecular Properties
| Compound Name | 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile |
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| PubChem CID | 118552000 |
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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-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile |
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| SMILES | N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCNCC1 |
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| InChI | InChI=1S/C35H33N5O4S/c36-24-27-22-26(8-11-34(27)44-29-12-15-37-16-13-29)31-14-17-38-35-32(31)23-33(40(35)45(41,42)30-4-2-1-3-5-30)25-6-9-28(10-7-25)39-18-20-43-21-19-39/h1-11,14,17,22-23,29,37H,12-13,15-16,18-21H2 |
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| InChIKey | BOTKWMHRLRGPCY-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-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile (CID 118552000) is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile is N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCNCC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile?
The InChIKey is BOTKWMHRLRGPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O4S/c36-24-27-22-26(8-11-34(27)44-29-12-15-37-16-13-29)31-14-17-38-35-32(31)23-33(40(35)45(41,42)30-4-2-1-3-5-30)25-6-9-28(10-7-25)39-18-20-43-21-19-39/h1-11,14,17,22-23,29,37H,12-13,15-16,18-21H2.
What are the key properties of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile?
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile 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-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile is sourced from PubChem (CID 118552000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).