[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate

C100H87Cl4F7N22O12 — CID 167540408

About [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-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-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 167540408) has the molecular formula C100H87Cl4F7N22O12 and a molecular weight of 2063.74 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• PubChem CID: 167540408
• Molecular Formula: C100H87Cl4F7N22O12
• Molecular Weight: 2063.74 g/mol
• Exact Mass: 2060.55
• IUPAC Name: [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(C#N)(C3)C4)cn2)nnn1C)c1cc(F)cnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(C(F)F)(C3)C4)cn2)nnn1C)c1cc(F)cnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(F)(C3)C4)cn2)nnn1C)c1cc(F)cnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccc(C#N)cc3)cn2)nnn1C)c1cc(F)cnc1Cl
• InChI: InChI=1S/C26H20ClFN6O3.C25H23ClF3N5O3.C25H22ClFN6O3.C24H22ClF2N5O3/c1-15(20-10-19(28)14-31-26(20)27)37-24(36)11-22-25(32-33-34(22)2)21-8-7-18(13-30-21)23(35)9-16-3-5-17(12-29)6-4-16;1-13(16-5-15(27)9-31-22(16)26)37-20(36)6-18-21(32-33-34(18)2)17-4-3-14(8-30-17)19(35)7-24-10-25(11-24,12-24)23(28)29;1-14(17-5-16(27)9-30-23(17)26)36-21(35)6-19-22(31-32-33(19)2)18-4-3-15(8-29-18)20(34)7-24-10-25(11-24,12-24)13-28;1-13(16-5-15(26)9-29-22(16)25)35-20(34)6-18-21(30-31-32(18)2)17-4-3-14(8-28-17)19(33)7-23-10-24(27,11-23)12-23/h3-8,10,13-15H,9,11H2,1-2H3;3-5,8-9,13,23H,6-7,10-12H2,1-2H3;3-5,8-9,14H,6-7,10-12H2,1-2H3;3-5,8-9,13H,6-7,10-12H2,1-2H3/t15-;13-,24?,25?;14-,24?,25?;13-,23?,24?/m1111/s1
• InChIKey: BCNYDIBIHUOZKM-TWHISGQDSA-N
• XLogP: 17.68
• TPSA: 447.02 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 33
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2063.74
LogP ≤ 5	17.68
H-Bond Donors ≤ 5	0
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 [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 167540408) is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

What is the SMILES notation for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The canonical SMILES for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(C#N)(C3)C4)cn2)nnn1C)c1cc(F)cnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(C(F)F)(C3)C4)cn2)nnn1C)c1cc(F)cnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(F)(C3)C4)cn2)nnn1C)c1cc(F)cnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccc(C#N)cc3)cn2)nnn1C)c1cc(F)cnc1Cl.

What is the InChIKey of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The InChIKey is BCNYDIBIHUOZKM-TWHISGQDSA-N. The full InChI is InChI=1S/C26H20ClFN6O3.C25H23ClF3N5O3.C25H22ClFN6O3.C24H22ClF2N5O3/c1-15(20-10-19(28)14-31-26(20)27)37-24(36)11-22-25(32-33-34(22)2)21-8-7-18(13-30-21)23(35)9-16-3-5-17(12-29)6-4-16;1-13(16-5-15(27)9-31-22(16)26)37-20(36)6-18-21(32-33-34(18)2)17-4-3-14(8-30-17)19(35)7-24-10-25(11-24,12-24)23(28)29;1-14(17-5-16(27)9-30-23(17)26)36-21(35)6-19-22(31-32-33(19)2)18-4-3-15(8-29-18)20(34)7-24-10-25(11-24,12-24)13-28;1-13(16-5-15(26)9-29-22(16)25)35-20(34)6-18-21(30-31-32(18)2)17-4-3-14(8-28-17)19(33)7-23-10-24(27,11-23)12-23/h3-8,10,13-15H,9,11H2,1-2H3;3-5,8-9,13,23H,6-7,10-12H2,1-2H3;3-5,8-9,14H,6-7,10-12H2,1-2H3;3-5,8-9,13H,6-7,10-12H2,1-2H3/t15-;13-,24?,25?;14-,24?,25?;13-,23?,24?/m1111/s1.

What are the key properties of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-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-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 2063.74 g/mol, XLogP of 17.68, 33 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(4-cyanophenyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 167540408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).