About 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine
1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine (PubChem CID 59238682) has the molecular formula C30H38N6O2S
and a molecular weight of 546.74 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine.
Molecular Properties
| Compound Name | 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine |
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| PubChem CID | 59238682 |
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| Molecular Formula | C30H38N6O2S |
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| Molecular Weight | 546.74 g/mol |
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| Exact Mass | 546.28 |
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| IUPAC Name | 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine |
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| SMILES | CC(C)N1CCN(C2CCC(c3cnc4c(c3)c(-c3cnn(C)c3)cn4S(=O)(=O)c3ccccc3)CC2)CC1 |
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| InChI | InChI=1S/C30H38N6O2S/c1-22(2)34-13-15-35(16-14-34)26-11-9-23(10-12-26)24-17-28-29(25-19-32-33(3)20-25)21-36(30(28)31-18-24)39(37,38)27-7-5-4-6-8-27/h4-8,17-23,26H,9-16H2,1-3H3 |
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| InChIKey | ZIFDHDLESCCAGH-UHFFFAOYSA-N |
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| XLogP | 4.73 |
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| TPSA | 76.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 546.74 |
| LogP ≤ 5 | 4.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine (CID 59238682) is 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine is CC(C)N1CCN(C2CCC(c3cnc4c(c3)c(-c3cnn(C)c3)cn4S(=O)(=O)c3ccccc3)CC2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine?
The InChIKey is ZIFDHDLESCCAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O2S/c1-22(2)34-13-15-35(16-14-34)26-11-9-23(10-12-26)24-17-28-29(25-19-32-33(3)20-25)21-36(30(28)31-18-24)39(37,38)27-7-5-4-6-8-27/h4-8,17-23,26H,9-16H2,1-3H3.
What are the key properties of 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine has a molecular weight of 546.74 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59238682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).