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

C97H91Cl3F7N23O12 — CID 167585962

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

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-3-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate (PubChem CID 167585962) has the molecular formula C97H91Cl3F7N23O12 and a molecular weight of 2010.29 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-3-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-3-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate
• PubChem CID: 167585962
• Molecular Formula: C97H91Cl3F7N23O12
• Molecular Weight: 2010.29 g/mol
• Exact Mass: 2007.62
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-3-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(C(F)(F)F)(C3)C4)cn2)nnn1C)c1cccnc1F.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(F)(C3)C4)cn2)nnn1C)c1cccnc1F.C[C@@H](OC(=O)Nc1c(-c2ncc(C(=O)NC34CC(C#N)(C3)C4)cc2F)nnn1C)c1cccnc1Cl.Cc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccnc2Cl)ccc1C(=O)CC12CC(Cl)(C1)C2
• InChI: InChI=1S/C25H25Cl2N5O3.C25H23F4N5O3.C24H23F2N5O3.C23H20ClFN8O3/c1-14-16(20(33)10-24-11-25(27,12-24)13-24)6-7-18(29-14)22-19(32(3)31-30-22)9-21(34)35-15(2)17-5-4-8-28-23(17)26;1-14(16-4-3-7-30-22(16)26)37-20(36)8-18-21(32-33-34(18)2)17-6-5-15(10-31-17)19(35)9-23-11-24(12-23,13-23)25(27,28)29;1-14(16-4-3-7-27-22(16)25)34-20(33)8-18-21(29-30-31(18)2)17-6-5-15(10-28-17)19(32)9-23-11-24(26,12-23)13-23;1-12(14-4-3-5-27-18(14)24)36-21(35)29-19-17(31-32-33(19)2)16-15(25)6-13(7-28-16)20(34)30-23-8-22(9-23,10-23)11-26/h4-8,15H,9-13H2,1-3H3;3-7,10,14H,8-9,11-13H2,1-2H3;3-7,10,14H,8-9,11-13H2,1-2H3;3-7,12H,8-10H2,1-2H3,(H,29,35)(H,30,34)/t15-,24?,25?;2*14-,23?,24?;12-,22?,23?/m1111/s1
• InChIKey: HUNZPLNABSYWMJ-CDTUEFFPSA-N
• XLogP: 16.65
• TPSA: 447.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2010.29
LogP ≤ 5	16.65
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-3-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate (CID 167585962) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-3-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate.

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

The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-3-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(C(F)(F)F)(C3)C4)cn2)nnn1C)c1cccnc1F.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(F)(C3)C4)cn2)nnn1C)c1cccnc1F.C[C@@H](OC(=O)Nc1c(-c2ncc(C(=O)NC34CC(C#N)(C3)C4)cc2F)nnn1C)c1cccnc1Cl.Cc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccnc2Cl)ccc1C(=O)CC12CC(Cl)(C1)C2.

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

The InChIKey is HUNZPLNABSYWMJ-CDTUEFFPSA-N. The full InChI is InChI=1S/C25H25Cl2N5O3.C25H23F4N5O3.C24H23F2N5O3.C23H20ClFN8O3/c1-14-16(20(33)10-24-11-25(27,12-24)13-24)6-7-18(29-14)22-19(32(3)31-30-22)9-21(34)35-15(2)17-5-4-8-28-23(17)26;1-14(16-4-3-7-30-22(16)26)37-20(36)8-18-21(32-33-34(18)2)17-6-5-15(10-31-17)19(35)9-23-11-24(12-23,13-23)25(27,28)29;1-14(16-4-3-7-27-22(16)25)34-20(33)8-18-21(29-30-31(18)2)17-6-5-15(10-28-17)19(32)9-23-11-24(26,12-23)13-23;1-12(14-4-3-5-27-18(14)24)36-21(35)29-19-17(31-32-33(19)2)16-15(25)6-13(7-28-16)20(34)30-23-8-22(9-23,10-23)11-26/h4-8,15H,9-13H2,1-3H3;3-7,10,14H,8-9,11-13H2,1-2H3;3-7,10,14H,8-9,11-13H2,1-2H3;3-7,12H,8-10H2,1-2H3,(H,29,35)(H,30,34)/t15-,24?,25?;2*14-,23?,24?;12-,22?,23?/m1111/s1.

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

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-3-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate has a molecular weight of 2010.29 g/mol, XLogP of 16.65, 30 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-3-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate is sourced from PubChem (CID 167585962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).