About 5-[1-(benzenesulfonyl)-2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
5-[1-(benzenesulfonyl)-2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537391) has the molecular formula C34H32N4O5S
and a molecular weight of 608.72 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
Molecular Properties
| Compound Name | 5-[1-(benzenesulfonyl)-2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile |
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| PubChem CID | 118537391 |
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| Molecular Formula | C34H32N4O5S |
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| Molecular Weight | 608.72 g/mol |
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| Exact Mass | 608.21 |
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| IUPAC Name | 5-[1-(benzenesulfonyl)-2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile |
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| SMILES | CC(C)(C)Oc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3n2S(=O)(=O)c2ccccc2)ccn1 |
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| InChI | InChI=1S/C34H32N4O5S/c1-34(2,3)43-32-20-24(11-15-36-32)30-21-29-28(12-16-37-33(29)38(30)44(39,40)27-7-5-4-6-8-27)23-9-10-31(25(19-23)22-35)42-26-13-17-41-18-14-26/h4-12,15-16,19-21,26H,13-14,17-18H2,1-3H3 |
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| InChIKey | BDFBLHOBCUQLHV-UHFFFAOYSA-N |
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| XLogP | 6.61 |
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| TPSA | 116.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 608.72 |
| LogP ≤ 5 | 6.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 5-[1-(benzenesulfonyl)-2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537391) is 5-[1-(benzenesulfonyl)-2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CC(C)(C)Oc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3n2S(=O)(=O)c2ccccc2)ccn1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is BDFBLHOBCUQLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O5S/c1-34(2,3)43-32-20-24(11-15-36-32)30-21-29-28(12-16-37-33(29)38(30)44(39,40)27-7-5-4-6-8-27)23-9-10-31(25(19-23)22-35)42-26-13-17-41-18-14-26/h4-12,15-16,19-21,26H,13-14,17-18H2,1-3H3.
What are the key properties of 5-[1-(benzenesulfonyl)-2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 608.72 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).