About 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-3-cyclohexyl-N-methylsulfonylimidazo[4,5-b]pyridine-6-carboxamide
2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-3-cyclohexyl-N-methylsulfonylimidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 22660801) has the molecular formula C34H33ClN4O5S
and a molecular weight of 645.18 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-3-cyclohexyl-N-methylsulfonylimidazo[4,5-b]pyridine-6-carboxamide.
Molecular Properties
| Compound Name | 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-3-cyclohexyl-N-methylsulfonylimidazo[4,5-b]pyridine-6-carboxamide |
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| PubChem CID | 22660801 |
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| Molecular Formula | C34H33ClN4O5S |
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| Molecular Weight | 645.18 g/mol |
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| Exact Mass | 644.19 |
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| IUPAC Name | 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-3-cyclohexyl-N-methylsulfonylimidazo[4,5-b]pyridine-6-carboxamide |
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| SMILES | COc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)NS(C)(=O)=O)cnc4n3C3CCCCC3)cc2)c1 |
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| InChI | InChI=1S/C34H33ClN4O5S/c1-43-29-16-17-30(22-8-12-26(35)13-9-22)25(18-29)21-44-28-14-10-23(11-15-28)32-37-31-19-24(34(40)38-45(2,41)42)20-36-33(31)39(32)27-6-4-3-5-7-27/h8-20,27H,3-7,21H2,1-2H3,(H,38,40) |
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| InChIKey | FEJSGZUTUPTPPU-UHFFFAOYSA-N |
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| XLogP | 7.20 |
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| TPSA | 112.41 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 645.18 |
| LogP ≤ 5 | 7.20 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-3-cyclohexyl-N-methylsulfonylimidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-3-cyclohexyl-N-methylsulfonylimidazo[4,5-b]pyridine-6-carboxamide (CID 22660801) is 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-3-cyclohexyl-N-methylsulfonylimidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-3-cyclohexyl-N-methylsulfonylimidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-3-cyclohexyl-N-methylsulfonylimidazo[4,5-b]pyridine-6-carboxamide is COc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)NS(C)(=O)=O)cnc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-3-cyclohexyl-N-methylsulfonylimidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is FEJSGZUTUPTPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN4O5S/c1-43-29-16-17-30(22-8-12-26(35)13-9-22)25(18-29)21-44-28-14-10-23(11-15-28)32-37-31-19-24(34(40)38-45(2,41)42)20-36-33(31)39(32)27-6-4-3-5-7-27/h8-20,27H,3-7,21H2,1-2H3,(H,38,40).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-3-cyclohexyl-N-methylsulfonylimidazo[4,5-b]pyridine-6-carboxamide?
2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-3-cyclohexyl-N-methylsulfonylimidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 645.18 g/mol, XLogP of 7.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-3-cyclohexyl-N-methylsulfonylimidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 22660801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).