About 8-bromo-N-[[4-[4-(4-chlorophenyl)piperidin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide
8-bromo-N-[[4-[4-(4-chlorophenyl)piperidin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 90480399) has the molecular formula C28H28BrClN4O
and a molecular weight of 551.92 g/mol. Its IUPAC name is 8-bromo-N-[[4-[4-(4-chlorophenyl)piperidin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 8-bromo-N-[[4-[4-(4-chlorophenyl)piperidin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide |
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| PubChem CID | 90480399 |
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| Molecular Formula | C28H28BrClN4O |
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| Molecular Weight | 551.92 g/mol |
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| Exact Mass | 550.11 |
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| IUPAC Name | 8-bromo-N-[[4-[4-(4-chlorophenyl)piperidin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide |
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| SMILES | CCc1nc2c(Br)cccn2c1C(=O)NCc1ccc(N2CCC(c3ccc(Cl)cc3)CC2)cc1 |
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| InChI | InChI=1S/C28H28BrClN4O/c1-2-25-26(34-15-3-4-24(29)27(34)32-25)28(35)31-18-19-5-11-23(12-6-19)33-16-13-21(14-17-33)20-7-9-22(30)10-8-20/h3-12,15,21H,2,13-14,16-18H2,1H3,(H,31,35) |
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| InChIKey | BVPHNIHWDIMBJD-UHFFFAOYSA-N |
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| XLogP | 6.63 |
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| TPSA | 49.64 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.92 |
| LogP ≤ 5 | 6.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-bromo-N-[[4-[4-(4-chlorophenyl)piperidin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of 8-bromo-N-[[4-[4-(4-chlorophenyl)piperidin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide (CID 90480399) is 8-bromo-N-[[4-[4-(4-chlorophenyl)piperidin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for 8-bromo-N-[[4-[4-(4-chlorophenyl)piperidin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for 8-bromo-N-[[4-[4-(4-chlorophenyl)piperidin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide is CCc1nc2c(Br)cccn2c1C(=O)NCc1ccc(N2CCC(c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 8-bromo-N-[[4-[4-(4-chlorophenyl)piperidin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is BVPHNIHWDIMBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrClN4O/c1-2-25-26(34-15-3-4-24(29)27(34)32-25)28(35)31-18-19-5-11-23(12-6-19)33-16-13-21(14-17-33)20-7-9-22(30)10-8-20/h3-12,15,21H,2,13-14,16-18H2,1H3,(H,31,35).
What are the key properties of 8-bromo-N-[[4-[4-(4-chlorophenyl)piperidin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?
8-bromo-N-[[4-[4-(4-chlorophenyl)piperidin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 551.92 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[[4-[4-(4-chlorophenyl)piperidin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 90480399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).