About tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate
tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate (PubChem CID 22485224) has the molecular formula C26H27ClN6O5S
and a molecular weight of 571.06 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate |
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| PubChem CID | 22485224 |
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| Molecular Formula | C26H27ClN6O5S |
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| Molecular Weight | 571.06 g/mol |
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| Exact Mass | 570.15 |
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| IUPAC Name | tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate |
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| SMILES | Cc1ccc(S(=O)(=O)NC(=O)c2ccc3nc(C)n(Cc4ncc(NC(=O)OC(C)(C)C)cc4Cl)c3n2)cc1 |
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| InChI | InChI=1S/C26H27ClN6O5S/c1-15-6-8-18(9-7-15)39(36,37)32-24(34)21-11-10-20-23(31-21)33(16(2)29-20)14-22-19(27)12-17(13-28-22)30-25(35)38-26(3,4)5/h6-13H,14H2,1-5H3,(H,30,35)(H,32,34) |
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| InChIKey | ZBDIWOLTGBSBPD-UHFFFAOYSA-N |
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| XLogP | 4.61 |
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| TPSA | 145.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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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 | 571.06 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate (CID 22485224) is tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate is Cc1ccc(S(=O)(=O)NC(=O)c2ccc3nc(C)n(Cc4ncc(NC(=O)OC(C)(C)C)cc4Cl)c3n2)cc1.
What is the InChIKey of tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate?
The InChIKey is ZBDIWOLTGBSBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O5S/c1-15-6-8-18(9-7-15)39(36,37)32-24(34)21-11-10-20-23(31-21)33(16(2)29-20)14-22-19(27)12-17(13-28-22)30-25(35)38-26(3,4)5/h6-13H,14H2,1-5H3,(H,30,35)(H,32,34).
What are the key properties of tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate?
tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate has a molecular weight of 571.06 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-6-[[2-methyl-5-[(4-methylphenyl)sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 22485224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).