About N-[[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide
N-[[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide (PubChem CID 118086043) has the molecular formula C24H27N5O4S
and a molecular weight of 481.58 g/mol. Its IUPAC name is N-[[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide |
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| PubChem CID | 118086043 |
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| Molecular Formula | C24H27N5O4S |
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| Molecular Weight | 481.58 g/mol |
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| Exact Mass | 481.18 |
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| IUPAC Name | N-[[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide |
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| SMILES | Cc1c(C(=O)CN2CCC(O)CC2)c2ncc(CNS(C)(=O)=O)cc2n1-c1ccc(C#N)cc1 |
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| InChI | InChI=1S/C24H27N5O4S/c1-16-23(22(31)15-28-9-7-20(30)8-10-28)24-21(11-18(13-26-24)14-27-34(2,32)33)29(16)19-5-3-17(12-25)4-6-19/h3-6,11,13,20,27,30H,7-10,14-15H2,1-2H3 |
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| InChIKey | DRFYTRXHDNBKSL-UHFFFAOYSA-N |
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| XLogP | 1.89 |
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| TPSA | 128.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 481.58 |
| LogP ≤ 5 | 1.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide (CID 118086043) is N-[[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide is Cc1c(C(=O)CN2CCC(O)CC2)c2ncc(CNS(C)(=O)=O)cc2n1-c1ccc(C#N)cc1.
What is the InChIKey of N-[[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide?
The InChIKey is DRFYTRXHDNBKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-16-23(22(31)15-28-9-7-20(30)8-10-28)24-21(11-18(13-26-24)14-27-34(2,32)33)29(16)19-5-3-17(12-25)4-6-19/h3-6,11,13,20,27,30H,7-10,14-15H2,1-2H3.
What are the key properties of N-[[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide?
N-[[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide has a molecular weight of 481.58 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide is sourced from PubChem (CID 118086043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).