About [2-[[4-bromo-5-[(2,4-dichlorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
[2-[[4-bromo-5-[(2,4-dichlorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 154650007) has the molecular formula C21H20BrCl2N7O5
and a molecular weight of 601.25 g/mol. Its IUPAC name is [2-[[4-bromo-5-[(2,4-dichlorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
Molecular Properties
| Compound Name | [2-[[4-bromo-5-[(2,4-dichlorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate |
|---|
| PubChem CID | 154650007 |
|---|
| Molecular Formula | C21H20BrCl2N7O5 |
|---|
| Molecular Weight | 601.25 g/mol |
|---|
| Exact Mass | 599.01 |
|---|
| IUPAC Name | [2-[[4-bromo-5-[(2,4-dichlorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate |
|---|
| SMILES | CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(Br)c(C(=O)Nc2ccc(Cl)cc2Cl)n1 |
|---|
| InChI | InChI=1S/C21H20BrCl2N7O5/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(23)8-14(15)24/h3-8,25H,9-11H2,1-2H3,(H,27,33) |
|---|
| InChIKey | OWTIBJVPTWVUGW-UHFFFAOYSA-N |
|---|
| XLogP | 3.49 |
|---|
| TPSA | 140.57 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 601.25 |
| LogP ≤ 5 | 3.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze [2-[[4-bromo-5-[(2,4-dichlorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [2-[[4-bromo-5-[(2,4-dichlorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The IUPAC name of [2-[[4-bromo-5-[(2,4-dichlorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 154650007) is [2-[[4-bromo-5-[(2,4-dichlorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
What is the SMILES notation for [2-[[4-bromo-5-[(2,4-dichlorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The canonical SMILES for [2-[[4-bromo-5-[(2,4-dichlorophenyl)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(Cl)cc2Cl)n1.
What is the InChIKey of [2-[[4-bromo-5-[(2,4-dichlorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The InChIKey is OWTIBJVPTWVUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrCl2N7O5/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(23)8-14(15)24/h3-8,25H,9-11H2,1-2H3,(H,27,33).
What are the key properties of [2-[[4-bromo-5-[(2,4-dichlorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
[2-[[4-bromo-5-[(2,4-dichlorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 601.25 g/mol, XLogP of 3.49, 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-[(2,4-dichlorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 154650007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).