About [2-[[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
[2-[[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 154649918) has the molecular formula C21H20BrClFN7O5
and a molecular weight of 584.79 g/mol. Its IUPAC name is [2-[[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
Molecular Properties
| Compound Name | [2-[[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate |
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| PubChem CID | 154649918 |
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| Molecular Formula | C21H20BrClFN7O5 |
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| Molecular Weight | 584.79 g/mol |
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| Exact Mass | 583.04 |
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| IUPAC Name | [2-[[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate |
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| SMILES | CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(Br)c(C(=O)Nc2ccc(F)cc2Cl)n1 |
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| InChI | InChI=1S/C21H20BrClFN7O5/c1-25-9-16(32)35-10-12-4-3-7-26-19(12)30(2)21(34)36-11-31-28-17(18(22)29-31)20(33)27-15-6-5-13(24)8-14(15)23/h3-8,25H,9-11H2,1-2H3,(H,27,33) |
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| InChIKey | JZGQSSFAWZCFSR-UHFFFAOYSA-N |
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| XLogP | 2.97 |
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| TPSA | 140.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 584.79 |
| LogP ≤ 5 | 2.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of [2-[[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The IUPAC name of [2-[[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 154649918) is [2-[[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
What is the SMILES notation for [2-[[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The canonical SMILES for [2-[[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(Br)c(C(=O)Nc2ccc(F)cc2Cl)n1.
What is the InChIKey of [2-[[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The InChIKey is JZGQSSFAWZCFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClFN7O5/c1-25-9-16(32)35-10-12-4-3-7-26-19(12)30(2)21(34)36-11-31-28-17(18(22)29-31)20(33)27-15-6-5-13(24)8-14(15)23/h3-8,25H,9-11H2,1-2H3,(H,27,33).
What are the key properties of [2-[[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
[2-[[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 584.79 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 154649918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).