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

C96H91Cl5F3N21O12 — CID 167601327

IUPAC[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-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-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-(3,3-difluorocyclobutyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESC[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(Cl)(C3)C4)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(F)(C3)C4)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC3CC(F)(F)C3)cn2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C25H23ClN6O3.C24H23Cl2N5O3.C24H23ClFN5O3.C23H22ClF2N5O3/c1-15(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;2*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;1-13(16-4-3-7-27-22(16)24)34-20(33)9-18-21(29-30-31(18)2)17-6-5-15(12-28-17)19(32)8-14-10-23(25,26)11-14/h3-7,10,15H,8-9,11-13H2,1-2H3;2*3-7,10,14H,8-9,11-13H2,1-2H3;3-7,12-14H,8-11H2,1-2H3/t15-,24?,25?;2*14-,23?,24?;13-/m1111/s1
InChIKeyJTVTWVYAGGKLEJ-GZFFRHLKSA-N
MW1965.18 g/mol
LogP17.17
Rot. Bonds32

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-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-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-(3,3-difluorocyclobutyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-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-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-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-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-(3,3-difluorocyclobutyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-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 167601327) has the molecular formula C96H91Cl5F3N21O12 and a molecular weight of 1965.18 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]-2-pyridinyl]-3-methyltriazol-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-(3,3-difluorocyclobutyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-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-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-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-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-(3,3-difluorocyclobutyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
PubChem CID167601327
Molecular FormulaC96H91Cl5F3N21O12
Molecular Weight1965.18 g/mol
Exact Mass1961.56
IUPAC Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-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-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-(3,3-difluorocyclobutyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESC[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(Cl)(C3)C4)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(F)(C3)C4)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC3CC(F)(F)C3)cn2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C25H23ClN6O3.C24H23Cl2N5O3.C24H23ClFN5O3.C23H22ClF2N5O3/c1-15(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;2*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;1-13(16-4-3-7-27-22(16)24)34-20(33)9-18-21(29-30-31(18)2)17-6-5-15(12-28-17)19(32)8-14-10-23(25,26)11-14/h3-7,10,15H,8-9,11-13H2,1-2H3;2*3-7,10,14H,8-9,11-13H2,1-2H3;3-7,12-14H,8-11H2,1-2H3/t15-,24?,25?;2*14-,23?,24?;13-/m1111/s1
InChIKeyJTVTWVYAGGKLEJ-GZFFRHLKSA-N
XLogP17.17
TPSA423.23 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds32
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001965.18
LogP ≤ 517.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

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'}

Analyze [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-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-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-(3,3-difluorocyclobutyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate with MolForge

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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]-2-pyridinyl]-3-methyltriazol-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-(3,3-difluorocyclobutyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-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-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-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-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-(3,3-difluorocyclobutyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 167601327) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-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-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-(3,3-difluorocyclobutyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-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-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-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-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-(3,3-difluorocyclobutyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-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-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-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-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-(3,3-difluorocyclobutyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-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)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(Cl)(C3)C4)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(F)(C3)C4)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC3CC(F)(F)C3)cn2)nnn1C)c1cccnc1Cl.
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]-2-pyridinyl]-3-methyltriazol-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-(3,3-difluorocyclobutyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-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 JTVTWVYAGGKLEJ-GZFFRHLKSA-N. The full InChI is InChI=1S/C25H23ClN6O3.C24H23Cl2N5O3.C24H23ClFN5O3.C23H22ClF2N5O3/c1-15(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;2*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;1-13(16-4-3-7-27-22(16)24)34-20(33)9-18-21(29-30-31(18)2)17-6-5-15(12-28-17)19(32)8-14-10-23(25,26)11-14/h3-7,10,15H,8-9,11-13H2,1-2H3;2*3-7,10,14H,8-9,11-13H2,1-2H3;3-7,12-14H,8-11H2,1-2H3/t15-,24?,25?;2*14-,23?,24?;13-/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]-2-pyridinyl]-3-methyltriazol-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-(3,3-difluorocyclobutyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-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-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-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-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-(3,3-difluorocyclobutyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-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 1965.18 g/mol, XLogP of 17.17, 32 rotatable bonds, 0 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]-2-pyridinyl]-3-methyltriazol-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-(3,3-difluorocyclobutyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-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 167601327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).