[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

C92H102Cl2F4N28O20 — CID 158520434

About [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 158520434) has the molecular formula C92H102Cl2F4N28O20 and a molecular weight of 2066.90 g/mol. Its IUPAC name is [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

Molecular Properties

• Compound Name: [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
• PubChem CID: 158520434
• Molecular Formula: C92H102Cl2F4N28O20
• Molecular Weight: 2066.90 g/mol
• Exact Mass: 2064.71
• IUPAC Name: [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
• SMILES: CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(F)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(F)c(C(=O)Nc2ccc(C)cc2F)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1ncc(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1ncc(C(=O)Nc2ccc(C)cc2F)n1
• InChI: InChI=1S/C23H25ClFN7O5.C23H26ClN7O5.C23H25F2N7O5.C23H26FN7O5/c1-13-7-8-17(16(24)10-13)28-22(34)19-20(25)30-32(29-19)14(2)37-23(35)31(4)21-15(6-5-9-27-21)12-36-18(33)11-26-3;1-14-7-8-18(17(24)10-14)28-22(33)19-11-27-31(29-19)15(2)36-23(34)30(4)21-16(6-5-9-26-21)13-35-20(32)12-25-3;1-13-7-8-17(16(24)10-13)28-22(34)19-20(25)30-32(29-19)14(2)37-23(35)31(4)21-15(6-5-9-27-21)12-36-18(33)11-26-3;1-14-7-8-18(17(24)10-14)28-22(33)19-11-27-31(29-19)15(2)36-23(34)30(4)21-16(6-5-9-26-21)13-35-20(32)12-25-3/h5-10,14,26H,11-12H2,1-4H3,(H,28,34);5-11,15,25H,12-13H2,1-4H3,(H,28,33);5-10,14,26H,11-12H2,1-4H3,(H,28,34);5-11,15,25H,12-13H2,1-4H3,(H,28,33)
• InChIKey: HMDNUJBPNGBHFE-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 562.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 36
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2066.90
LogP ≤ 5	11.01
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-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?

The IUPAC name of [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 158520434) is [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

What is the SMILES notation for [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?

The canonical SMILES for [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(F)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(F)c(C(=O)Nc2ccc(C)cc2F)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1ncc(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1ncc(C(=O)Nc2ccc(C)cc2F)n1.

What is the InChIKey of [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?

The InChIKey is HMDNUJBPNGBHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN7O5.C23H26ClN7O5.C23H25F2N7O5.C23H26FN7O5/c1-13-7-8-17(16(24)10-13)28-22(34)19-20(25)30-32(29-19)14(2)37-23(35)31(4)21-15(6-5-9-27-21)12-36-18(33)11-26-3;1-14-7-8-18(17(24)10-14)28-22(33)19-11-27-31(29-19)15(2)36-23(34)30(4)21-16(6-5-9-26-21)13-35-20(32)12-25-3;1-13-7-8-17(16(24)10-13)28-22(34)19-20(25)30-32(29-19)14(2)37-23(35)31(4)21-15(6-5-9-27-21)12-36-18(33)11-26-3;1-14-7-8-18(17(24)10-14)28-22(33)19-11-27-31(29-19)15(2)36-23(34)30(4)21-16(6-5-9-26-21)13-35-20(32)12-25-3/h5-10,14,26H,11-12H2,1-4H3,(H,28,34);5-11,15,25H,12-13H2,1-4H3,(H,28,33);5-10,14,26H,11-12H2,1-4H3,(H,28,34);5-11,15,25H,12-13H2,1-4H3,(H,28,33).

What are the key properties of [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?

[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 2066.90 g/mol, XLogP of 11.01, 36 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 158520434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).