[(1R)-1-(2-chloro-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-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-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-pyridin-3-ylacetyl)-2-pyridinyl]triazol-4-yl]acetate

C99H94Cl4F2N22O12 — CID 167571226

About [(1R)-1-(2-chloro-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-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-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-pyridin-3-ylacetyl)-2-pyridinyl]triazol-4-yl]acetate

[(1R)-1-(2-chloro-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-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-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-pyridin-3-ylacetyl)-2-pyridinyl]triazol-4-yl]acetate (PubChem CID 167571226) has the molecular formula C99H94Cl4F2N22O12 and a molecular weight of 1963.79 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-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-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-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-pyridin-3-ylacetyl)-2-pyridinyl]triazol-4-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-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-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-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-pyridin-3-ylacetyl)-2-pyridinyl]triazol-4-yl]acetate
• PubChem CID: 167571226
• Molecular Formula: C99H94Cl4F2N22O12
• Molecular Weight: 1963.79 g/mol
• Exact Mass: 1960.61
• IUPAC Name: [(1R)-1-(2-chloro-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-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-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-pyridin-3-ylacetyl)-2-pyridinyl]triazol-4-yl]acetate
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(C#N)(C3)C4)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(C(F)F)(C3)C4)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(C)(C3)C4)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3cccnc3)cn2)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C25H24ClF2N5O3.C25H23ClN6O3.C25H26ClN5O3.C24H21ClN6O3/c1-14(16-4-3-7-29-22(16)26)36-20(35)8-18-21(31-32-33(18)2)17-6-5-15(10-30-17)19(34)9-24-11-25(12-24,13-24)23(27)28;1-15(17-4-3-7-28-23(17)26)35-21(34)8-19-22(30-31-32(19)2)18-6-5-16(10-29-18)20(33)9-24-11-25(12-24,13-24)14-27;1-15(17-5-4-8-27-23(17)26)34-21(33)9-19-22(29-30-31(19)3)18-7-6-16(11-28-18)20(32)10-25-12-24(2,13-25)14-25;1-15(18-6-4-10-27-24(18)25)34-22(33)12-20-23(29-30-31(20)2)19-8-7-17(14-28-19)21(32)11-16-5-3-9-26-13-16/h3-7,10,14,23H,8-9,11-13H2,1-2H3;3-7,10,15H,8-9,11-13H2,1-2H3;4-8,11,15H,9-10,12-14H2,1-3H3;3-10,13-15H,11-12H2,1-2H3/t14-,24?,25?;2*15-,24?,25?;15-/m1111/s1
• InChIKey: FXWINJNOXVKUHL-KNJJNXSGSA-N
• XLogP: 16.95
• TPSA: 436.12 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 33
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1963.79
LogP ≤ 5	16.95
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-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-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-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-pyridin-3-ylacetyl)-2-pyridinyl]triazol-4-yl]acetate?

The IUPAC name of [(1R)-1-(2-chloro-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-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-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-pyridin-3-ylacetyl)-2-pyridinyl]triazol-4-yl]acetate (CID 167571226) is [(1R)-1-(2-chloro-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-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-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-pyridin-3-ylacetyl)-2-pyridinyl]triazol-4-yl]acetate.

What is the SMILES notation for [(1R)-1-(2-chloro-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-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-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-pyridin-3-ylacetyl)-2-pyridinyl]triazol-4-yl]acetate?

The canonical SMILES for [(1R)-1-(2-chloro-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-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-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-pyridin-3-ylacetyl)-2-pyridinyl]triazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(C#N)(C3)C4)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(C(F)F)(C3)C4)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(C)(C3)C4)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3cccnc3)cn2)nnn1C)c1cccnc1Cl.

What is the InChIKey of [(1R)-1-(2-chloro-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-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-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-pyridin-3-ylacetyl)-2-pyridinyl]triazol-4-yl]acetate?

The InChIKey is FXWINJNOXVKUHL-KNJJNXSGSA-N. The full InChI is InChI=1S/C25H24ClF2N5O3.C25H23ClN6O3.C25H26ClN5O3.C24H21ClN6O3/c1-14(16-4-3-7-29-22(16)26)36-20(35)8-18-21(31-32-33(18)2)17-6-5-15(10-30-17)19(34)9-24-11-25(12-24,13-24)23(27)28;1-15(17-4-3-7-28-23(17)26)35-21(34)8-19-22(30-31-32(19)2)18-6-5-16(10-29-18)20(33)9-24-11-25(12-24,13-24)14-27;1-15(17-5-4-8-27-23(17)26)34-21(33)9-19-22(29-30-31(19)3)18-7-6-16(11-28-18)20(32)10-25-12-24(2,13-25)14-25;1-15(18-6-4-10-27-24(18)25)34-22(33)12-20-23(29-30-31(20)2)19-8-7-17(14-28-19)21(32)11-16-5-3-9-26-13-16/h3-7,10,14,23H,8-9,11-13H2,1-2H3;3-7,10,15H,8-9,11-13H2,1-2H3;4-8,11,15H,9-10,12-14H2,1-3H3;3-10,13-15H,11-12H2,1-2H3/t14-,24?,25?;2*15-,24?,25?;15-/m1111/s1.

What are the key properties of [(1R)-1-(2-chloro-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-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-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-pyridin-3-ylacetyl)-2-pyridinyl]triazol-4-yl]acetate?

[(1R)-1-(2-chloro-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-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-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-pyridin-3-ylacetyl)-2-pyridinyl]triazol-4-yl]acetate has a molecular weight of 1963.79 g/mol, XLogP of 16.95, 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-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-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-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-pyridin-3-ylacetyl)-2-pyridinyl]triazol-4-yl]acetate is sourced from PubChem (CID 167571226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).