About [4-[[7-[4-(methoxymethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
[4-[[7-[4-(methoxymethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 24748778) has the molecular formula C23H25N7O4S
and a molecular weight of 495.57 g/mol. Its IUPAC name is [4-[[7-[4-(methoxymethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone.
Molecular Properties
| Compound Name | [4-[[7-[4-(methoxymethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone |
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| PubChem CID | 24748778 |
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| Molecular Formula | C23H25N7O4S |
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| Molecular Weight | 495.57 g/mol |
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| Exact Mass | 495.17 |
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| IUPAC Name | [4-[[7-[4-(methoxymethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone |
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| SMILES | COCc1cn(-c2nccc3c(S(=O)(=O)N4CCN(C(=O)c5ccccc5)CC4C)c[nH]c23)nn1 |
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| InChI | InChI=1S/C23H25N7O4S/c1-16-13-28(23(31)17-6-4-3-5-7-17)10-11-30(16)35(32,33)20-12-25-21-19(20)8-9-24-22(21)29-14-18(15-34-2)26-27-29/h3-9,12,14,16,25H,10-11,13,15H2,1-2H3 |
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| InChIKey | LXWGTXXTSPQALE-UHFFFAOYSA-N |
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| XLogP | 1.83 |
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| TPSA | 126.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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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 | 495.57 |
| LogP ≤ 5 | 1.83 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[7-[4-(methoxymethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[[7-[4-(methoxymethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone (CID 24748778) is [4-[[7-[4-(methoxymethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[[7-[4-(methoxymethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[[7-[4-(methoxymethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone is COCc1cn(-c2nccc3c(S(=O)(=O)N4CCN(C(=O)c5ccccc5)CC4C)c[nH]c23)nn1.
What is the InChIKey of [4-[[7-[4-(methoxymethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is LXWGTXXTSPQALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4S/c1-16-13-28(23(31)17-6-4-3-5-7-17)10-11-30(16)35(32,33)20-12-25-21-19(20)8-9-24-22(21)29-14-18(15-34-2)26-27-29/h3-9,12,14,16,25H,10-11,13,15H2,1-2H3.
What are the key properties of [4-[[7-[4-(methoxymethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
[4-[[7-[4-(methoxymethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 495.57 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-[4-(methoxymethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 24748778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).