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

C99H90Cl4F6N22O12 — CID 167659966

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

bis([(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-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 167659966) has the molecular formula C99H90Cl4F6N22O12 and a molecular weight of 2035.75 g/mol. Its IUPAC name is bis([(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-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

• Compound Name: bis([(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-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• PubChem CID: 167659966
• Molecular Formula: C99H90Cl4F6N22O12
• Molecular Weight: 2035.75 g/mol
• Exact Mass: 2032.58
• IUPAC Name: bis([(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-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-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#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(Cl)(C3)C4)cn2)nnn1C)c1cccnc1F
• InChI: InChI=1S/C25H23ClF3N5O3.2C25H22ClFN6O3.C24H23ClFN5O3/c1-13(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;2*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;1-14(16-4-3-7-27-22(16)26)34-20(33)8-18-21(29-30-31(18)2)17-6-5-15(10-28-17)19(32)9-23-11-24(25,12-23)13-23/h3-5,8-9,13,23H,6-7,10-12H2,1-2H3;2*3-5,8-9,14H,6-7,10-12H2,1-2H3;3-7,10,14H,8-9,11-13H2,1-2H3/t13-,24?,25?;2*14-,24?,25?;14-,23?,24?/m1111/s1
• InChIKey: RURPYVBRLDNRDX-ULMAOCJPSA-N
• XLogP: 17.27
• TPSA: 447.02 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 33
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2035.75
LogP ≤ 5	17.27
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of bis([(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-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 167659966) is bis([(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-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

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

The canonical SMILES for bis([(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-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-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#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(Cl)(C3)C4)cn2)nnn1C)c1cccnc1F.

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

The InChIKey is RURPYVBRLDNRDX-ULMAOCJPSA-N. The full InChI is InChI=1S/C25H23ClF3N5O3.2C25H22ClFN6O3.C24H23ClFN5O3/c1-13(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;2*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;1-14(16-4-3-7-27-22(16)26)34-20(33)8-18-21(29-30-31(18)2)17-6-5-15(10-28-17)19(32)9-23-11-24(25,12-23)13-23/h3-5,8-9,13,23H,6-7,10-12H2,1-2H3;2*3-5,8-9,14H,6-7,10-12H2,1-2H3;3-7,10,14H,8-9,11-13H2,1-2H3/t13-,24?,25?;2*14-,24?,25?;14-,23?,24?/m1111/s1.

What are the key properties of bis([(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-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

bis([(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-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 2035.75 g/mol, XLogP of 17.27, 33 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(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-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 167659966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).