[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(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-(6-fluoro-3-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;methyl 3-[2-[6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]-3-pyridinyl]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate

C99H96Cl4FN21O15 — CID 167696788

IUPAC[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(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-(6-fluoro-3-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;methyl 3-[2-[6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]-3-pyridinyl]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(CC(=O)c3ccc(-c4nnn(C)c4CC(=O)O[C@H](C)c4cccnc4Cl)nc3)(C1)C2.COC12CC(CC(=O)c3ccc(-c4nnn(C)c4CC(=O)O[C@H](C)c4cccnc4Cl)nc3)(C1)C2.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(C3)C4)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccc(F)nc3)cn2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C26H26ClN5O5.C25H26ClN5O4.C24H20ClFN6O3.C24H24ClN5O3/c1-15(17-5-4-8-28-23(17)27)37-21(34)9-19-22(30-31-32(19)2)18-7-6-16(11-29-18)20(33)10-25-12-26(13-25,14-25)24(35)36-3;1-15(17-5-4-8-27-23(17)26)35-21(33)9-19-22(29-30-31(19)2)18-7-6-16(11-28-18)20(32)10-24-12-25(13-24,14-24)34-3;1-14(17-4-3-9-27-24(17)25)35-22(34)11-19-23(30-31-32(19)2)18-7-6-16(13-28-18)20(33)10-15-5-8-21(26)29-12-15;1-14(17-4-3-7-26-23(17)25)33-21(32)8-19-22(28-29-30(19)2)18-6-5-16(13-27-18)20(31)12-24-9-15(10-24)11-24/h4-8,11,15H,9-10,12-14H2,1-3H3;4-8,11,15H,9-10,12-14H2,1-3H3;3-9,12-14H,10-11H2,1-2H3;3-7,13-15H,8-12H2,1-2H3/t15-,25?,26?;15-,24?,25?;14-;14-,15?,24?/m1111/s1
InChIKeyXTULUVGTMOVFHO-YGWSGTAHSA-N
MW1980.80 g/mol
LogP15.48
Rot. Bonds34

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(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-(6-fluoro-3-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;methyl 3-[2-[6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]-3-pyridinyl]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(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-(6-fluoro-3-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;methyl 3-[2-[6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]-3-pyridinyl]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 167696788) has the molecular formula C99H96Cl4FN21O15 and a molecular weight of 1980.80 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(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-(6-fluoro-3-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;methyl 3-[2-[6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]-3-pyridinyl]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(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-(6-fluoro-3-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;methyl 3-[2-[6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]-3-pyridinyl]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID167696788
Molecular FormulaC99H96Cl4FN21O15
Molecular Weight1980.80 g/mol
Exact Mass1977.61
IUPAC Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(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-(6-fluoro-3-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;methyl 3-[2-[6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]-3-pyridinyl]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(CC(=O)c3ccc(-c4nnn(C)c4CC(=O)O[C@H](C)c4cccnc4Cl)nc3)(C1)C2.COC12CC(CC(=O)c3ccc(-c4nnn(C)c4CC(=O)O[C@H](C)c4cccnc4Cl)nc3)(C1)C2.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(C3)C4)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccc(F)nc3)cn2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C26H26ClN5O5.C25H26ClN5O4.C24H20ClFN6O3.C24H24ClN5O3/c1-15(17-5-4-8-28-23(17)27)37-21(34)9-19-22(30-31-32(19)2)18-7-6-16(11-29-18)20(33)10-25-12-26(13-25,14-25)24(35)36-3;1-15(17-5-4-8-27-23(17)26)35-21(33)9-19-22(29-30-31(19)2)18-7-6-16(11-28-18)20(32)10-24-12-25(13-24,14-24)34-3;1-14(17-4-3-9-27-24(17)25)35-22(34)11-19-23(30-31-32(19)2)18-7-6-16(13-28-18)20(33)10-15-5-8-21(26)29-12-15;1-14(17-4-3-7-26-23(17)25)33-21(32)8-19-22(28-29-30(19)2)18-6-5-16(13-27-18)20(31)12-24-9-15(10-24)11-24/h4-8,11,15H,9-10,12-14H2,1-3H3;4-8,11,15H,9-10,12-14H2,1-3H3;3-9,12-14H,10-11H2,1-2H3;3-7,13-15H,8-12H2,1-2H3/t15-,25?,26?;15-,24?,25?;14-;14-,15?,24?/m1111/s1
InChIKeyXTULUVGTMOVFHO-YGWSGTAHSA-N
XLogP15.48
TPSA447.86 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds34
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001980.80
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(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-(6-fluoro-3-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;methyl 3-[2-[6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]-3-pyridinyl]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate 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-(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-(6-fluoro-3-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;methyl 3-[2-[6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]-3-pyridinyl]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(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-(6-fluoro-3-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;methyl 3-[2-[6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]-3-pyridinyl]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate (CID 167696788) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(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-(6-fluoro-3-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;methyl 3-[2-[6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]-3-pyridinyl]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(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-(6-fluoro-3-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;methyl 3-[2-[6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]-3-pyridinyl]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(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-(6-fluoro-3-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;methyl 3-[2-[6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]-3-pyridinyl]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(CC(=O)c3ccc(-c4nnn(C)c4CC(=O)O[C@H](C)c4cccnc4Cl)nc3)(C1)C2.COC12CC(CC(=O)c3ccc(-c4nnn(C)c4CC(=O)O[C@H](C)c4cccnc4Cl)nc3)(C1)C2.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(C3)C4)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccc(F)nc3)cn2)nnn1C)c1cccnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(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-(6-fluoro-3-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;methyl 3-[2-[6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]-3-pyridinyl]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is XTULUVGTMOVFHO-YGWSGTAHSA-N. The full InChI is InChI=1S/C26H26ClN5O5.C25H26ClN5O4.C24H20ClFN6O3.C24H24ClN5O3/c1-15(17-5-4-8-28-23(17)27)37-21(34)9-19-22(30-31-32(19)2)18-7-6-16(11-29-18)20(33)10-25-12-26(13-25,14-25)24(35)36-3;1-15(17-5-4-8-27-23(17)26)35-21(33)9-19-22(29-30-31(19)2)18-7-6-16(11-28-18)20(32)10-24-12-25(13-24,14-24)34-3;1-14(17-4-3-9-27-24(17)25)35-22(34)11-19-23(30-31-32(19)2)18-7-6-16(13-28-18)20(33)10-15-5-8-21(26)29-12-15;1-14(17-4-3-7-26-23(17)25)33-21(32)8-19-22(28-29-30(19)2)18-6-5-16(13-27-18)20(31)12-24-9-15(10-24)11-24/h4-8,11,15H,9-10,12-14H2,1-3H3;4-8,11,15H,9-10,12-14H2,1-3H3;3-9,12-14H,10-11H2,1-2H3;3-7,13-15H,8-12H2,1-2H3/t15-,25?,26?;15-,24?,25?;14-;14-,15?,24?/m1111/s1.
What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(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-(6-fluoro-3-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;methyl 3-[2-[6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]-3-pyridinyl]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate?
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(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-(6-fluoro-3-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;methyl 3-[2-[6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]-3-pyridinyl]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 1980.80 g/mol, XLogP of 15.48, 34 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(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-(6-fluoro-3-pyridinyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;methyl 3-[2-[6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]-3-pyridinyl]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 167696788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).