About tert-butyl 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]acetate
tert-butyl 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]acetate (PubChem CID 67992693) has the molecular formula C24H27ClFN5O3
and a molecular weight of 487.96 g/mol. Its IUPAC name is tert-butyl 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]acetate.
Molecular Properties
| Compound Name | tert-butyl 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]acetate |
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| PubChem CID | 67992693 |
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| Molecular Formula | C24H27ClFN5O3 |
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| Molecular Weight | 487.96 g/mol |
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| Exact Mass | 487.18 |
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| IUPAC Name | tert-butyl 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]acetate |
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| SMILES | CC(C)(C)OC(=O)Cn1c(=O)n(Cc2nc3cc(Cl)ccc3n2CCCCF)c2cnccc21 |
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| InChI | InChI=1S/C24H27ClFN5O3/c1-24(2,3)34-22(32)15-31-19-8-10-27-13-20(19)30(23(31)33)14-21-28-17-12-16(25)6-7-18(17)29(21)11-5-4-9-26/h6-8,10,12-13H,4-5,9,11,14-15H2,1-3H3 |
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| InChIKey | GSTSFGAJAITIBV-UHFFFAOYSA-N |
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| XLogP | 4.34 |
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| TPSA | 83.94 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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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 | 487.96 |
| LogP ≤ 5 | 4.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]acetate (CID 67992693) is tert-butyl 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]acetate is CC(C)(C)OC(=O)Cn1c(=O)n(Cc2nc3cc(Cl)ccc3n2CCCCF)c2cnccc21.
What is the InChIKey of tert-butyl 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]acetate?
The InChIKey is GSTSFGAJAITIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O3/c1-24(2,3)34-22(32)15-31-19-8-10-27-13-20(19)30(23(31)33)14-21-28-17-12-16(25)6-7-18(17)29(21)11-5-4-9-26/h6-8,10,12-13H,4-5,9,11,14-15H2,1-3H3.
What are the key properties of tert-butyl 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]acetate?
tert-butyl 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]acetate has a molecular weight of 487.96 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]acetate is sourced from PubChem (CID 67992693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).