bis([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-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane

C67H73Br3Cl2FN21O15 — CID 159061882

About bis([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-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane

bis([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-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane (PubChem CID 159061882) has the molecular formula C67H73Br3Cl2FN21O15 and a molecular weight of 1742.07 g/mol. Its IUPAC name is bis([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-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane.

Molecular Properties

• Compound Name: bis([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-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane
• PubChem CID: 159061882
• Molecular Formula: C67H73Br3Cl2FN21O15
• Molecular Weight: 1742.07 g/mol
• Exact Mass: 1737.25
• IUPAC Name: bis([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-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane
• SMILES: C.CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(Br)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(Br)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(Br)c(C(=O)Nc2ccc(C)cc2F)n1
• InChI: InChI=1S/2C22H23BrClN7O5.C22H23BrFN7O5.CH4/c3*1-13-6-7-16(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;/h3*4-9,25H,10-12H2,1-3H3,(H,27,33);1H4
• InChIKey: JYOPATKHDYAGIR-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 421.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1742.07
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([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-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane?

The IUPAC name of bis([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-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane (CID 159061882) is bis([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-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane.

What is the SMILES notation for bis([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-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane?

The canonical SMILES for bis([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-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane is C.CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(Br)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(Br)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(Br)c(C(=O)Nc2ccc(C)cc2F)n1.

What is the InChIKey of bis([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-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane?

The InChIKey is JYOPATKHDYAGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H23BrClN7O5.C22H23BrFN7O5.CH4/c3*1-13-6-7-16(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;/h3*4-9,25H,10-12H2,1-3H3,(H,27,33);1H4.

What are the key properties of bis([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-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane?

bis([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-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane has a molecular weight of 1742.07 g/mol, XLogP of 9.55, 27 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis([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-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane is sourced from PubChem (CID 159061882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).