About 1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine (PubChem CID 59238613) has the molecular formula C28H31F3N6O2S
and a molecular weight of 572.66 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine.
Molecular Properties
| Compound Name | 1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine |
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| PubChem CID | 59238613 |
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| Molecular Formula | C28H31F3N6O2S |
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| Molecular Weight | 572.66 g/mol |
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| Exact Mass | 572.22 |
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| IUPAC Name | 1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine |
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| SMILES | CN1CCN(C2CCC(c3cnc4c(c3)c(-c3cnn(C(F)(F)F)c3)cn4S(=O)(=O)c3ccccc3)CC2)CC1 |
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| InChI | InChI=1S/C28H31F3N6O2S/c1-34-11-13-35(14-12-34)23-9-7-20(8-10-23)21-15-25-26(22-17-33-37(18-22)28(29,30)31)19-36(27(25)32-16-21)40(38,39)24-5-3-2-4-6-24/h2-6,15-20,23H,7-14H2,1H3 |
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| InChIKey | WJPFMVATBUYUOW-UHFFFAOYSA-N |
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| XLogP | 4.89 |
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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 | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 572.66 |
| LogP ≤ 5 | 4.89 |
| 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)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine (CID 59238613) is 1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine is CN1CCN(C2CCC(c3cnc4c(c3)c(-c3cnn(C(F)(F)F)c3)cn4S(=O)(=O)c3ccccc3)CC2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The InChIKey is WJPFMVATBUYUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O2S/c1-34-11-13-35(14-12-34)23-9-7-20(8-10-23)21-15-25-26(22-17-33-37(18-22)28(29,30)31)19-36(27(25)32-16-21)40(38,39)24-5-3-2-4-6-24/h2-6,15-20,23H,7-14H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 572.66 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59238613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).