bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-(trifluoromethyl)pyridine-3-carboxylate

C80H74Br2Cl4F3N25O15 — CID 167597468

About bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-(trifluoromethyl)pyridine-3-carboxylate

bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 167597468) has the molecular formula C80H74Br2Cl4F3N25O15 and a molecular weight of 1984.25 g/mol. Its IUPAC name is bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-(trifluoromethyl)pyridine-3-carboxylate
• PubChem CID: 167597468
• Molecular Formula: C80H74Br2Cl4F3N25O15
• Molecular Weight: 1984.25 g/mol
• Exact Mass: 1979.29
• IUPAC Name: bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-(trifluoromethyl)pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(Br)nc1C(F)(F)F.C[C@@H](OC(=O)Nc1c(Br)nnn1C)c1cccnc1Cl.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)ccc1C(=O)CC12CC(C#N)(C1)C2.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)ccc1C(=O)O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)ccc1C(=O)O
• InChI: InChI=1S/C25H24ClN7O3.2C18H17ClN6O4.C11H11BrClN5O2.C8H5BrF3NO2/c1-14-16(19(34)9-24-10-25(11-24,12-24)13-27)6-7-18(29-14)20-22(33(3)32-31-20)30-23(35)36-15(2)17-5-4-8-28-21(17)26;2*1-9-11(17(26)27)6-7-13(21-9)14-16(25(3)24-23-14)22-18(28)29-10(2)12-5-4-8-20-15(12)19;1-6(7-4-3-5-14-9(7)13)20-11(19)15-10-8(12)16-17-18(10)2;1-15-7(14)4-2-3-5(9)13-6(4)8(10,11)12/h4-8,15H,9-12H2,1-3H3,(H,30,35);2*4-8,10H,1-3H3,(H,22,28)(H,26,27);3-6H,1-2H3,(H,15,19);2-3H,1H3/t15-,24?,25?;2*10-;6-;/m1111./s1
• InChIKey: JGTKTHMKFGCDOM-MEYCQYFZSA-N
• XLogP: 16.88
• TPSA: 521.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 21
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1984.25
LogP ≤ 5	16.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-(trifluoromethyl)pyridine-3-carboxylate?

The IUPAC name of bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-(trifluoromethyl)pyridine-3-carboxylate (CID 167597468) is bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-(trifluoromethyl)pyridine-3-carboxylate.

What is the SMILES notation for bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-(trifluoromethyl)pyridine-3-carboxylate?

The canonical SMILES for bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1ccc(Br)nc1C(F)(F)F.C[C@@H](OC(=O)Nc1c(Br)nnn1C)c1cccnc1Cl.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)ccc1C(=O)CC12CC(C#N)(C1)C2.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)ccc1C(=O)O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)ccc1C(=O)O.

What is the InChIKey of bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-(trifluoromethyl)pyridine-3-carboxylate?

The InChIKey is JGTKTHMKFGCDOM-MEYCQYFZSA-N. The full InChI is InChI=1S/C25H24ClN7O3.2C18H17ClN6O4.C11H11BrClN5O2.C8H5BrF3NO2/c1-14-16(19(34)9-24-10-25(11-24,12-24)13-27)6-7-18(29-14)20-22(33(3)32-31-20)30-23(35)36-15(2)17-5-4-8-28-21(17)26;2*1-9-11(17(26)27)6-7-13(21-9)14-16(25(3)24-23-14)22-18(28)29-10(2)12-5-4-8-20-15(12)19;1-6(7-4-3-5-14-9(7)13)20-11(19)15-10-8(12)16-17-18(10)2;1-15-7(14)4-2-3-5(9)13-6(4)8(10,11)12/h4-8,15H,9-12H2,1-3H3,(H,30,35);2*4-8,10H,1-3H3,(H,22,28)(H,26,27);3-6H,1-2H3,(H,15,19);2-3H,1H3/t15-,24?,25?;2*10-;6-;/m1111./s1.

What are the key properties of bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-(trifluoromethyl)pyridine-3-carboxylate?

bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 1984.25 g/mol, XLogP of 16.88, 21 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 167597468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).