bis(2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-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-[6-chloro-5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-chloropyridine-3-carboxylate

C75H65Br2Cl8FN24O15 — CID 167563613

About bis(2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-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-[6-chloro-5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-chloropyridine-3-carboxylate

bis(2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-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-[6-chloro-5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-chloropyridine-3-carboxylate (PubChem CID 167563613) has the molecular formula C75H65Br2Cl8FN24O15 and a molecular weight of 2004.93 g/mol. Its IUPAC name is bis(2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-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-[6-chloro-5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-chloropyridine-3-carboxylate.

Molecular Properties

• Compound Name: bis(2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-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-[6-chloro-5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-chloropyridine-3-carboxylate
• PubChem CID: 167563613
• Molecular Formula: C75H65Br2Cl8FN24O15
• Molecular Weight: 2004.93 g/mol
• Exact Mass: 1998.09
• IUPAC Name: bis(2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-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-[6-chloro-5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-chloropyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(Br)nc1Cl.C[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)CC34CC(F)(C3)C4)c(Cl)n2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)O)c(Cl)n2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)O)c(Cl)n2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(Br)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C23H21Cl2FN6O3.2C17H14Cl2N6O4.C11H11BrClN5O2.C7H5BrClNO2/c1-12(13-4-3-7-27-18(13)24)35-21(34)29-20-17(30-31-32(20)2)15-6-5-14(19(25)28-15)16(33)8-22-9-23(26,10-22)11-22;2*1-8(9-4-3-7-20-13(9)18)29-17(28)22-15-12(23-24-25(15)2)11-6-5-10(16(26)27)14(19)21-11;1-6(7-4-3-5-14-9(7)13)20-11(19)15-10-8(12)16-17-18(10)2;1-12-7(11)4-2-3-5(8)10-6(4)9/h3-7,12H,8-11H2,1-2H3,(H,29,34);2*3-8H,1-2H3,(H,22,28)(H,26,27);3-6H,1-2H3,(H,15,19);2-3H,1H3/t12-,22?,23?;2*8-;6-;/m1111./s1
• InChIKey: DZHUCSBEKARVCV-BVXGCCFWSA-N
• XLogP: 17.75
• TPSA: 497.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 21
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2004.93
LogP ≤ 5	17.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

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(2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-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-[6-chloro-5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-chloropyridine-3-carboxylate?

The IUPAC name of bis(2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-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-[6-chloro-5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-chloropyridine-3-carboxylate (CID 167563613) is bis(2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-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-[6-chloro-5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-chloropyridine-3-carboxylate.

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

The canonical SMILES for bis(2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-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-[6-chloro-5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-chloropyridine-3-carboxylate is COC(=O)c1ccc(Br)nc1Cl.C[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)CC34CC(F)(C3)C4)c(Cl)n2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)O)c(Cl)n2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)O)c(Cl)n2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(Br)nnn1C)c1cccnc1Cl.

What is the InChIKey of bis(2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-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-[6-chloro-5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-chloropyridine-3-carboxylate?

The InChIKey is DZHUCSBEKARVCV-BVXGCCFWSA-N. The full InChI is InChI=1S/C23H21Cl2FN6O3.2C17H14Cl2N6O4.C11H11BrClN5O2.C7H5BrClNO2/c1-12(13-4-3-7-27-18(13)24)35-21(34)29-20-17(30-31-32(20)2)15-6-5-14(19(25)28-15)16(33)8-22-9-23(26,10-22)11-22;2*1-8(9-4-3-7-20-13(9)18)29-17(28)22-15-12(23-24-25(15)2)11-6-5-10(16(26)27)14(19)21-11;1-6(7-4-3-5-14-9(7)13)20-11(19)15-10-8(12)16-17-18(10)2;1-12-7(11)4-2-3-5(8)10-6(4)9/h3-7,12H,8-11H2,1-2H3,(H,29,34);2*3-8H,1-2H3,(H,22,28)(H,26,27);3-6H,1-2H3,(H,15,19);2-3H,1H3/t12-,22?,23?;2*8-;6-;/m1111./s1.

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

bis(2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-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-[6-chloro-5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-chloropyridine-3-carboxylate has a molecular weight of 2004.93 g/mol, XLogP of 17.75, 21 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-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-[6-chloro-5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;methyl 6-bromo-2-chloropyridine-3-carboxylate is sourced from PubChem (CID 167563613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).