[2-[[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

C88H93BrCl3F3N28O20 — CID 158820688

About [2-[[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(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;[2-[[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 158820688) has the molecular formula C88H93BrCl3F3N28O20 and a molecular weight of 2106.14 g/mol. Its IUPAC name is [2-[[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(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-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
• PubChem CID: 158820688
• Molecular Formula: C88H93BrCl3F3N28O20
• Molecular Weight: 2106.14 g/mol
• Exact Mass: 2102.53
• IUPAC Name: [2-[[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(2-chloro-4-methylphenyl)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(C)cc2F)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(Cl)c(C(=O)Nc2ccc(C)cc2F)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(F)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1ncc(C(=O)Nc2ccc(C)cc2Cl)n1
• InChI: InChI=1S/C22H23BrFN7O5.2C22H23ClFN7O5.C22H24ClN7O5/c2*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;1-13-6-7-16(15(23)9-13)27-21(33)18-19(24)29-31(28-18)12-36-22(34)30(3)20-14(5-4-8-26-20)11-35-17(32)10-25-2;1-14-6-7-17(16(23)9-14)27-21(32)18-10-26-30(28-18)13-35-22(33)29(3)20-15(5-4-8-25-20)12-34-19(31)11-24-2/h3*4-9,25H,10-12H2,1-3H3,(H,27,33);4-10,24H,11-13H2,1-3H3,(H,27,32)
• InChIKey: IVVDKAFPPGOXPS-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 562.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 36
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2106.14
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(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-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 158820688) is [2-[[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(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-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(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-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(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)cc2F)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(Cl)c(C(=O)Nc2ccc(C)cc2F)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(F)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1ncc(C(=O)Nc2ccc(C)cc2Cl)n1.

What is the InChIKey of [2-[[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?

The InChIKey is IVVDKAFPPGOXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN7O5.2C22H23ClFN7O5.C22H24ClN7O5/c2*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;1-13-6-7-16(15(23)9-13)27-21(33)18-19(24)29-31(28-18)12-36-22(34)30(3)20-14(5-4-8-26-20)11-35-17(32)10-25-2;1-14-6-7-17(16(23)9-14)27-21(32)18-10-26-30(28-18)13-35-22(33)29(3)20-15(5-4-8-25-20)12-34-19(31)11-24-2/h3*4-9,25H,10-12H2,1-3H3,(H,27,33);4-10,24H,11-13H2,1-3H3,(H,27,32).

What are the key properties of [2-[[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(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;[2-[[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 2106.14 g/mol, XLogP of 10.05, 36 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 158820688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).