About [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
[2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 154649937) has the molecular formula C22H22BrClFN7O5
and a molecular weight of 598.82 g/mol. Its IUPAC name is [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
Molecular Properties
| Compound Name | [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate |
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| PubChem CID | 154649937 |
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| Molecular Formula | C22H22BrClFN7O5 |
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| Molecular Weight | 598.82 g/mol |
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| Exact Mass | 597.05 |
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| IUPAC Name | [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate |
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| SMILES | CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(Br)c(C(=O)Nc2ccc(F)cc2Cl)n1 |
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| InChI | InChI=1S/C22H22BrClFN7O5/c1-12(32-29-18(19(23)30-32)21(34)28-16-7-6-14(25)9-15(16)24)37-22(35)31(3)20-13(5-4-8-27-20)11-36-17(33)10-26-2/h4-9,12,26H,10-11H2,1-3H3,(H,28,34) |
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| InChIKey | JMHFNONNLFCYCC-UHFFFAOYSA-N |
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| XLogP | 3.53 |
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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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 598.82 |
| LogP ≤ 5 | 3.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The IUPAC name of [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 154649937) is [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
What is the SMILES notation for [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The canonical SMILES for [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(Br)c(C(=O)Nc2ccc(F)cc2Cl)n1.
What is the InChIKey of [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The InChIKey is JMHFNONNLFCYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClFN7O5/c1-12(32-29-18(19(23)30-32)21(34)28-16-7-6-14(25)9-15(16)24)37-22(35)31(3)20-13(5-4-8-27-20)11-36-17(33)10-26-2/h4-9,12,26H,10-11H2,1-3H3,(H,28,34).
What are the key properties of [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
[2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 598.82 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 154649937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).