About [2-[[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
[2-[[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 159061883) has the molecular formula C22H23BrClN7O5
and a molecular weight of 580.83 g/mol. Its IUPAC name is [2-[[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
Molecular Properties
| Compound Name | [2-[[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate |
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| PubChem CID | 159061883 |
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| Molecular Formula | C22H23BrClN7O5 |
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| Molecular Weight | 580.83 g/mol |
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| Exact Mass | 579.06 |
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| IUPAC Name | [2-[[4-bromo-5-[(2-chloro-4-methylphenyl)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(C)cc2Cl)n1 |
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| InChI | InChI=1S/C22H23BrClN7O5/c1-13-6-7-16(15(24)9-13)27-21(33)18-19(23)29-31(28-18)12-36-22(34)30(3)20-14(5-4-8-26-20)11-35-17(32)10-25-2/h4-9,25H,10-12H2,1-3H3,(H,27,33) |
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| InChIKey | MCKIAAMJHWGFGQ-UHFFFAOYSA-N |
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| XLogP | 3.14 |
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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 |
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| MW ≤ 500 | 580.83 |
| LogP ≤ 5 | 3.14 |
| 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-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The IUPAC name of [2-[[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 159061883) is [2-[[4-bromo-5-[(2-chloro-4-methylphenyl)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-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The canonical SMILES for [2-[[4-bromo-5-[(2-chloro-4-methylphenyl)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(C)cc2Cl)n1.
What is the InChIKey of [2-[[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The InChIKey is MCKIAAMJHWGFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClN7O5/c1-13-6-7-16(15(24)9-13)27-21(33)18-19(23)29-31(28-18)12-36-22(34)30(3)20-14(5-4-8-26-20)11-35-17(32)10-25-2/h4-9,25H,10-12H2,1-3H3,(H,27,33).
What are the key properties of [2-[[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
[2-[[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 580.83 g/mol, XLogP of 3.14, 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-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 159061883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).