[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(hydroxymethyl)-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-(oxan-4-yl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-phenylacetyl)-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate

C99H97Cl4F3N20O14 — CID 167636506

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(hydroxymethyl)-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-(oxan-4-yl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-phenylacetyl)-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-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-(hydroxymethyl)-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-(oxan-4-yl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-phenylacetyl)-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-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 167636506) has the molecular formula C99H97Cl4F3N20O14 and a molecular weight of 1989.80 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(hydroxymethyl)-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-(oxan-4-yl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-phenylacetyl)-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-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-(hydroxymethyl)-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-(oxan-4-yl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-phenylacetyl)-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-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: 167636506
• Molecular Formula: C99H97Cl4F3N20O14
• Molecular Weight: 1989.80 g/mol
• Exact Mass: 1986.62
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(hydroxymethyl)-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-(oxan-4-yl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-phenylacetyl)-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-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)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(CO)(C3)C4)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC3CCOCC3)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccccc3)cn2)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C25H23ClF3N5O3.C25H26ClN5O4.C25H22ClN5O3.C24H26ClN5O4/c1-14(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;1-15(17-4-3-7-27-23(17)26)35-21(34)8-19-22(29-30-31(19)2)18-6-5-16(10-28-18)20(33)9-24-11-25(12-24,13-24)14-32;1-16(19-9-6-12-27-25(19)26)34-23(33)14-21-24(29-30-31(21)2)20-11-10-18(15-28-20)22(32)13-17-7-4-3-5-8-17;1-15(18-4-3-9-26-24(18)25)34-22(32)13-20-23(28-29-30(20)2)19-6-5-17(14-27-19)21(31)12-16-7-10-33-11-8-16/h3-7,10,14H,8-9,11-13H2,1-2H3;3-7,10,15,32H,8-9,11-14H2,1-2H3;3-12,15-16H,13-14H2,1-2H3;3-6,9,14-16H,7-8,10-13H2,1-2H3/t14-,23?,24?;15-,24?,25?;16-;15-/m1111/s1
• InChIKey: OOARXAMXBSDBQD-LZJIGPBASA-N
• XLogP: 16.56
• TPSA: 428.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 34
• Rotatable Bonds: 33
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1989.80
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	1
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-(hydroxymethyl)-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-(oxan-4-yl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-phenylacetyl)-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-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-(hydroxymethyl)-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-(oxan-4-yl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-phenylacetyl)-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-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 167636506) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(hydroxymethyl)-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-(oxan-4-yl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-phenylacetyl)-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-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-(hydroxymethyl)-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-(oxan-4-yl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-phenylacetyl)-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-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-(hydroxymethyl)-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-(oxan-4-yl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-phenylacetyl)-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-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)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(CO)(C3)C4)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC3CCOCC3)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccccc3)cn2)nnn1C)c1cccnc1Cl.

What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(hydroxymethyl)-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-(oxan-4-yl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-phenylacetyl)-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-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 OOARXAMXBSDBQD-LZJIGPBASA-N. The full InChI is InChI=1S/C25H23ClF3N5O3.C25H26ClN5O4.C25H22ClN5O3.C24H26ClN5O4/c1-14(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;1-15(17-4-3-7-27-23(17)26)35-21(34)8-19-22(29-30-31(19)2)18-6-5-16(10-28-18)20(33)9-24-11-25(12-24,13-24)14-32;1-16(19-9-6-12-27-25(19)26)34-23(33)14-21-24(29-30-31(21)2)20-11-10-18(15-28-20)22(32)13-17-7-4-3-5-8-17;1-15(18-4-3-9-26-24(18)25)34-22(32)13-20-23(28-29-30(20)2)19-6-5-17(14-27-19)21(31)12-16-7-10-33-11-8-16/h3-7,10,14H,8-9,11-13H2,1-2H3;3-7,10,15,32H,8-9,11-14H2,1-2H3;3-12,15-16H,13-14H2,1-2H3;3-6,9,14-16H,7-8,10-13H2,1-2H3/t14-,23?,24?;15-,24?,25?;16-;15-/m1111/s1.

What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(hydroxymethyl)-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-(oxan-4-yl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-phenylacetyl)-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-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-(hydroxymethyl)-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-(oxan-4-yl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-phenylacetyl)-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-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 1989.80 g/mol, XLogP of 16.56, 33 rotatable bonds, 1 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-(hydroxymethyl)-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-(oxan-4-yl)acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-(2-phenylacetyl)-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2-chloro-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 167636506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).