6-bromo-5-fluoropyridine-3-carboxylic acid;bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-5-fluoropyridine-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-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C73H62Br2Cl4F5N25O15 — CID 167610740

About 6-bromo-5-fluoropyridine-3-carboxylic acid;bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-5-fluoropyridine-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-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

6-bromo-5-fluoropyridine-3-carboxylic acid;bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-5-fluoropyridine-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-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 167610740) has the molecular formula C73H62Br2Cl4F5N25O15 and a molecular weight of 1926.07 g/mol. Its IUPAC name is 6-bromo-5-fluoropyridine-3-carboxylic acid;bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-5-fluoropyridine-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-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

• Compound Name: 6-bromo-5-fluoropyridine-3-carboxylic acid;bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-5-fluoropyridine-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-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• PubChem CID: 167610740
• Molecular Formula: C73H62Br2Cl4F5N25O15
• Molecular Weight: 1926.07 g/mol
• Exact Mass: 1921.19
• IUPAC Name: 6-bromo-5-fluoropyridine-3-carboxylic acid;bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-5-fluoropyridine-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-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ncc(C(=O)NC34CC(F)(C3)C4)cc2F)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(-c2ncc(C(=O)O)cc2F)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(-c2ncc(C(=O)O)cc2F)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(Br)nnn1C)c1cccnc1Cl.O=C(O)c1cnc(Br)c(F)c1
• InChI: InChI=1S/C22H20ClF2N7O3.2C17H14ClFN6O4.C11H11BrClN5O2.C6H3BrFNO2/c1-11(13-4-3-5-26-17(13)23)35-20(34)28-18-16(30-31-32(18)2)15-14(24)6-12(7-27-15)19(33)29-22-8-21(25,9-22)10-22;2*1-8(10-4-3-5-20-14(10)18)29-17(28)22-15-13(23-24-25(15)2)12-11(19)6-9(7-21-12)16(26)27;1-6(7-4-3-5-14-9(7)13)20-11(19)15-10-8(12)16-17-18(10)2;7-5-4(8)1-3(2-9-5)6(10)11/h3-7,11H,8-10H2,1-2H3,(H,28,34)(H,29,33);2*3-8H,1-2H3,(H,22,28)(H,26,27);3-6H,1-2H3,(H,15,19);1-2H,(H,10,11)/t11-,21?,22?;2*8-;6-;/m1111./s1
• InChIKey: KZUMNULKTMXRDM-NVLUGGNXSA-N
• XLogP: 14.51
• TPSA: 520.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 20
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1926.07
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

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 6-bromo-5-fluoropyridine-3-carboxylic acid;bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-5-fluoropyridine-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-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The IUPAC name of 6-bromo-5-fluoropyridine-3-carboxylic acid;bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-5-fluoropyridine-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-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 167610740) is 6-bromo-5-fluoropyridine-3-carboxylic acid;bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-5-fluoropyridine-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-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

What is the SMILES notation for 6-bromo-5-fluoropyridine-3-carboxylic acid;bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-5-fluoropyridine-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-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The canonical SMILES for 6-bromo-5-fluoropyridine-3-carboxylic acid;bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-5-fluoropyridine-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-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ncc(C(=O)NC34CC(F)(C3)C4)cc2F)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(-c2ncc(C(=O)O)cc2F)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(-c2ncc(C(=O)O)cc2F)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(Br)nnn1C)c1cccnc1Cl.O=C(O)c1cnc(Br)c(F)c1.

What is the InChIKey of 6-bromo-5-fluoropyridine-3-carboxylic acid;bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-5-fluoropyridine-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-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The InChIKey is KZUMNULKTMXRDM-NVLUGGNXSA-N. The full InChI is InChI=1S/C22H20ClF2N7O3.2C17H14ClFN6O4.C11H11BrClN5O2.C6H3BrFNO2/c1-11(13-4-3-5-26-17(13)23)35-20(34)28-18-16(30-31-32(18)2)15-14(24)6-12(7-27-15)19(33)29-22-8-21(25,9-22)10-22;2*1-8(10-4-3-5-20-14(10)18)29-17(28)22-15-13(23-24-25(15)2)12-11(19)6-9(7-21-12)16(26)27;1-6(7-4-3-5-14-9(7)13)20-11(19)15-10-8(12)16-17-18(10)2;7-5-4(8)1-3(2-9-5)6(10)11/h3-7,11H,8-10H2,1-2H3,(H,28,34)(H,29,33);2*3-8H,1-2H3,(H,22,28)(H,26,27);3-6H,1-2H3,(H,15,19);1-2H,(H,10,11)/t11-,21?,22?;2*8-;6-;/m1111./s1.

What are the key properties of 6-bromo-5-fluoropyridine-3-carboxylic acid;bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-5-fluoropyridine-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-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

6-bromo-5-fluoropyridine-3-carboxylic acid;bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-5-fluoropyridine-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-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 1926.07 g/mol, XLogP of 14.51, 20 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-5-fluoropyridine-3-carboxylic acid;bis(6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-5-fluoropyridine-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-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 167610740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).