About 6-chloro-2-ethyl-N-[[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
6-chloro-2-ethyl-N-[[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 71009989) has the molecular formula C28H27ClFN5O2
and a molecular weight of 520.01 g/mol. Its IUPAC name is 6-chloro-2-ethyl-N-[[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 6-chloro-2-ethyl-N-[[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide |
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| PubChem CID | 71009989 |
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| Molecular Formula | C28H27ClFN5O2 |
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| Molecular Weight | 520.01 g/mol |
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| Exact Mass | 519.18 |
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| IUPAC Name | 6-chloro-2-ethyl-N-[[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide |
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| SMILES | CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 |
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| InChI | InChI=1S/C28H27ClFN5O2/c1-2-24-26(35-18-21(29)7-12-25(35)32-24)27(36)31-17-19-3-10-23(11-4-19)33-13-15-34(16-14-33)28(37)20-5-8-22(30)9-6-20/h3-12,18H,2,13-17H2,1H3,(H,31,36) |
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| InChIKey | JZGYJWCKUBDKMJ-UHFFFAOYSA-N |
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| XLogP | 4.58 |
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| TPSA | 69.95 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.01 |
| LogP ≤ 5 | 4.58 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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 6-chloro-2-ethyl-N-[[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2-ethyl-N-[[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (CID 71009989) is 6-chloro-2-ethyl-N-[[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2-ethyl-N-[[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2-ethyl-N-[[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 6-chloro-2-ethyl-N-[[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is JZGYJWCKUBDKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O2/c1-2-24-26(35-18-21(29)7-12-25(35)32-24)27(36)31-17-19-3-10-23(11-4-19)33-13-15-34(16-14-33)28(37)20-5-8-22(30)9-6-20/h3-12,18H,2,13-17H2,1H3,(H,31,36).
What are the key properties of 6-chloro-2-ethyl-N-[[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
6-chloro-2-ethyl-N-[[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 520.01 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-N-[[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 71009989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).