[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate

C69H61Cl4F6N21O9 — CID 167610202

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 167610202) has the molecular formula C69H61Cl4F6N21O9 and a molecular weight of 1584.18 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• PubChem CID: 167610202
• Molecular Formula: C69H61Cl4F6N21O9
• Molecular Weight: 1584.18 g/mol
• Exact Mass: 1581.36
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ncc(C(=O)NC34CC(F)(C3)C4)cc2F)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)NC34CC(C#N)(C3)C4)c(Cl)n2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)NC34CC(F)(C3)C4)c(C(F)(F)F)n2)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C23H20Cl2N8O3.C23H20ClF4N7O3.C23H21ClF2N6O3/c1-12(13-4-3-7-27-17(13)24)36-21(35)29-19-16(31-32-33(19)2)15-6-5-14(18(25)28-15)20(34)30-23-8-22(9-23,10-23)11-26;1-11(12-4-3-7-29-17(12)24)38-20(37)31-18-15(33-34-35(18)2)14-6-5-13(16(30-14)23(26,27)28)19(36)32-22-8-21(25,9-22)10-22;1-12(14-4-3-5-27-20(14)24)35-17(33)7-16-19(30-31-32(16)2)18-15(25)6-13(8-28-18)21(34)29-23-9-22(26,10-23)11-23/h3-7,12H,8-10H2,1-2H3,(H,29,35)(H,30,34);3-7,11H,8-10H2,1-2H3,(H,31,37)(H,32,36);3-6,8,12H,7,9-11H2,1-2H3,(H,29,34)/t12-,22?,23?;11-,21?,22?;12-,22?,23?/m111/s1
• InChIKey: KXYIFRWJXVJKSC-OSKJWVRDSA-N
• XLogP: 11.98
• TPSA: 383.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1584.18
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

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 [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 167610202) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ncc(C(=O)NC34CC(F)(C3)C4)cc2F)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)NC34CC(C#N)(C3)C4)c(Cl)n2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)NC34CC(F)(C3)C4)c(C(F)(F)F)n2)nnn1C)c1cccnc1Cl.

What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The InChIKey is KXYIFRWJXVJKSC-OSKJWVRDSA-N. The full InChI is InChI=1S/C23H20Cl2N8O3.C23H20ClF4N7O3.C23H21ClF2N6O3/c1-12(13-4-3-7-27-17(13)24)36-21(35)29-19-16(31-32-33(19)2)15-6-5-14(18(25)28-15)20(34)30-23-8-22(9-23,10-23)11-26;1-11(12-4-3-7-29-17(12)24)38-20(37)31-18-15(33-34-35(18)2)14-6-5-13(16(30-14)23(26,27)28)19(36)32-22-8-21(25,9-22)10-22;1-12(14-4-3-5-27-20(14)24)35-17(33)7-16-19(30-31-32(16)2)18-15(25)6-13(8-28-18)21(34)29-23-9-22(26,10-23)11-23/h3-7,12H,8-10H2,1-2H3,(H,29,35)(H,30,34);3-7,11H,8-10H2,1-2H3,(H,31,37)(H,32,36);3-6,8,12H,7,9-11H2,1-2H3,(H,29,34)/t12-,22?,23?;11-,21?,22?;12-,22?,23?/m111/s1.

What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 1584.18 g/mol, XLogP of 11.98, 19 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[3-fluoro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 167610202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).