About [1-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-3-carbamoyl-7-fluoroindazol-6-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium
[1-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-3-carbamoyl-7-fluoroindazol-6-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium (PubChem CID 44629562) has the molecular formula C27H23F2N8O2+
and a molecular weight of 529.53 g/mol. Its IUPAC name is [1-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-3-carbamoyl-7-fluoroindazol-6-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium.
Molecular Properties
| Compound Name | [1-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-3-carbamoyl-7-fluoroindazol-6-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium |
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| PubChem CID | 44629562 |
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| Molecular Formula | C27H23F2N8O2+ |
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| Molecular Weight | 529.53 g/mol |
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| Exact Mass | 529.19 |
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| IUPAC Name | [1-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-3-carbamoyl-7-fluoroindazol-6-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium |
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| SMILES | C[NH+](C)Cc1nccn1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1 |
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| InChI | InChI=1S/C27H22F2N8O2/c1-35(2)13-22-32-9-10-36(22)14-3-5-16(20(28)12-14)17-6-7-18-24(27(31)38)33-37(25(18)23(17)29)15-4-8-21-19(11-15)26(30)34-39-21/h3-12H,13H2,1-2H3,(H2,30,34)(H2,31,38)/p+1 |
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| InChIKey | MGUDDBRJHXFTEY-UHFFFAOYSA-O |
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| XLogP | 2.62 |
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| TPSA | 135.22 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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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 | 529.53 |
| LogP ≤ 5 | 2.62 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [1-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-3-carbamoyl-7-fluoroindazol-6-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium?
The IUPAC name of [1-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-3-carbamoyl-7-fluoroindazol-6-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium (CID 44629562) is [1-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-3-carbamoyl-7-fluoroindazol-6-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium.
What is the SMILES notation for [1-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-3-carbamoyl-7-fluoroindazol-6-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium?
The canonical SMILES for [1-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-3-carbamoyl-7-fluoroindazol-6-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium is C[NH+](C)Cc1nccn1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1.
What is the InChIKey of [1-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-3-carbamoyl-7-fluoroindazol-6-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium?
The InChIKey is MGUDDBRJHXFTEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H22F2N8O2/c1-35(2)13-22-32-9-10-36(22)14-3-5-16(20(28)12-14)17-6-7-18-24(27(31)38)33-37(25(18)23(17)29)15-4-8-21-19(11-15)26(30)34-39-21/h3-12H,13H2,1-2H3,(H2,30,34)(H2,31,38)/p+1.
What are the key properties of [1-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-3-carbamoyl-7-fluoroindazol-6-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium?
[1-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-3-carbamoyl-7-fluoroindazol-6-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium has a molecular weight of 529.53 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[1-(3-amino-1,2-benzoxazol-5-yl)-3-carbamoyl-7-fluoroindazol-6-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium is sourced from PubChem (CID 44629562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).