[(2S)-2-[(4R)-2-amino-4-[4-(2-tert-butyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyl-3-fluoropyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(2H-triazol-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate
C143H154Cl4F20N32O12 — CID 158546612
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[(2S)-2-[(4R)-2-amino-4-[4-(2-tert-butyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyl-3-fluoropyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(2H-triazol-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cn(C4CC4)nc3F)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cn[nH]n3)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(C)(C)C)n3)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(C(F)(F)F)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C38H40ClF5N8O3.C38H44ClF4N9O3.C34H36ClF4N9O3.C33H34ClF7N6O3/c1-35(2,3)19-38(23-8-5-21(6-9-23)25-17-50(24-10-11-24)49-31(25)42)33(54)51(34(45)48-38)28(18-55-29(53)16-37(13-14-37)36(4,43)44)22-7-12-26(39)27(15-22)52-32(30(40)41)46-20-47-52;1-34(2,3)20-38(24-11-8-22(9-12-24)26-18-46-52(49-26)35(4,5)6)32(54)50(33(44)48-38)28(19-55-29(53)17-37(14-15-37)36(7,42)43)23-10-13-25(39)27(16-23)51-31(30(40)41)45-21-47-51;1-31(2,3)17-34(21-8-5-19(6-9-21)23-15-42-46-45-23)29(50)47(30(40)44-34)25(16-51-26(49)14-33(11-12-33)32(4,38)39)20-7-10-22(35)24(13-20)48-28(27(36)37)41-18-43-48;1-29(2,3)16-32(19-6-8-20(9-7-19)33(39,40)41)27(49)46(28(42)45-32)23(15-50-24(48)14-31(11-12-31)30(4,37)38)18-5-10-21(34)22(13-18)47-26(25(35)36)43-17-44-47/h5-9,12,15,17,20,24,28,30H,10-11,13-14,16,18-19H2,1-4H3,(H2,45,48);8-13,16,18,21,28,30H,14-15,17,19-20H2,1-7H3,(H2,44,48);5-10,13,15,18,25,27H,11-12,14,16-17H2,1-4H3,(H2,40,44)(H,42,45,46);5-10,13,17,23,25H,11-12,14-16H2,1-4H3,(H2,42,45)/t2*28-,38-;25-,34-;23-,32-/m1111/s1
InChIKeyHPEPLPFYJZIPKL-HRVZWJSFSA-N
MW3034.79 g/mol
LogP30.18
Rot. Bonds48
About [(2S)-2-[(4R)-2-amino-4-[4-(2-tert-butyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyl-3-fluoropyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(2H-triazol-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate
[(2S)-2-[(4R)-2-amino-4-[4-(2-tert-butyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyl-3-fluoropyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(2H-triazol-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate (PubChem CID 158546612) has the molecular formula C143H154Cl4F20N32O12 and a molecular weight of 3034.79 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-(2-tert-butyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyl-3-fluoropyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(2H-triazol-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate.
Molecular Properties
| Compound Name | [(2S)-2-[(4R)-2-amino-4-[4-(2-tert-butyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyl-3-fluoropyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(2H-triazol-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate |
|---|---|
| PubChem CID | 158546612 |
| Molecular Formula | C143H154Cl4F20N32O12 |
| Molecular Weight | 3034.79 g/mol |
| Exact Mass | 3031.09 |
| IUPAC Name | [(2S)-2-[(4R)-2-amino-4-[4-(2-tert-butyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyl-3-fluoropyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(2H-triazol-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate |
| SMILES | CC(C)(C)C[C@]1(c2ccc(-c3cn(C4CC4)nc3F)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cn[nH]n3)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(C)(C)C)n3)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(C(F)(F)F)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O |
| InChI | InChI=1S/C38H40ClF5N8O3.C38H44ClF4N9O3.C34H36ClF4N9O3.C33H34ClF7N6O3/c1-35(2,3)19-38(23-8-5-21(6-9-23)25-17-50(24-10-11-24)49-31(25)42)33(54)51(34(45)48-38)28(18-55-29(53)16-37(13-14-37)36(4,43)44)22-7-12-26(39)27(15-22)52-32(30(40)41)46-20-47-52;1-34(2,3)20-38(24-11-8-22(9-12-24)26-18-46-52(49-26)35(4,5)6)32(54)50(33(44)48-38)28(19-55-29(53)17-37(14-15-37)36(7,42)43)23-10-13-25(39)27(16-23)51-31(30(40)41)45-21-47-51;1-31(2,3)17-34(21-8-5-19(6-9-21)23-15-42-46-45-23)29(50)47(30(40)44-34)25(16-51-26(49)14-33(11-12-33)32(4,38)39)20-7-10-22(35)24(13-20)48-28(27(36)37)41-18-43-48;1-29(2,3)16-32(19-6-8-20(9-7-19)33(39,40)41)27(49)46(28(42)45-32)23(15-50-24(48)14-31(11-12-31)30(4,37)38)18-5-10-21(34)22(13-18)47-26(25(35)36)43-17-44-47/h5-9,12,15,17,20,24,28,30H,10-11,13-14,16,18-19H2,1-4H3,(H2,45,48);8-13,16,18,21,28,30H,14-15,17,19-20H2,1-7H3,(H2,44,48);5-10,13,15,18,25,27H,11-12,14,16-17H2,1-4H3,(H2,40,44)(H,42,45,46);5-10,13,17,23,25H,11-12,14-16H2,1-4H3,(H2,42,45)/t2*28-,38-;25-,34-;23-,32-/m1111/s1 |
| InChIKey | HPEPLPFYJZIPKL-HRVZWJSFSA-N |
| XLogP | 30.18 |
| TPSA | 552.90 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 211 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3034.79 |
| LogP ≤ 5 | 30.18 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 39 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-(2-tert-butyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyl-3-fluoropyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(2H-triazol-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-(2-tert-butyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyl-3-fluoropyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(2H-triazol-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate (CID 158546612) is [(2S)-2-[(4R)-2-amino-4-[4-(2-tert-butyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyl-3-fluoropyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(2H-triazol-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-(2-tert-butyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyl-3-fluoropyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(2H-triazol-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-(2-tert-butyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyl-3-fluoropyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(2H-triazol-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate is CC(C)(C)C[C@]1(c2ccc(-c3cn(C4CC4)nc3F)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cn[nH]n3)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(C)(C)C)n3)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(C(F)(F)F)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-(2-tert-butyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyl-3-fluoropyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(2H-triazol-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?
The InChIKey is HPEPLPFYJZIPKL-HRVZWJSFSA-N. The full InChI is InChI=1S/C38H40ClF5N8O3.C38H44ClF4N9O3.C34H36ClF4N9O3.C33H34ClF7N6O3/c1-35(2,3)19-38(23-8-5-21(6-9-23)25-17-50(24-10-11-24)49-31(25)42)33(54)51(34(45)48-38)28(18-55-29(53)16-37(13-14-37)36(4,43)44)22-7-12-26(39)27(15-22)52-32(30(40)41)46-20-47-52;1-34(2,3)20-38(24-11-8-22(9-12-24)26-18-46-52(49-26)35(4,5)6)32(54)50(33(44)48-38)28(19-55-29(53)17-37(14-15-37)36(7,42)43)23-10-13-25(39)27(16-23)51-31(30(40)41)45-21-47-51;1-31(2,3)17-34(21-8-5-19(6-9-21)23-15-42-46-45-23)29(50)47(30(40)44-34)25(16-51-26(49)14-33(11-12-33)32(4,38)39)20-7-10-22(35)24(13-20)48-28(27(36)37)41-18-43-48;1-29(2,3)16-32(19-6-8-20(9-7-19)33(39,40)41)27(49)46(28(42)45-32)23(15-50-24(48)14-31(11-12-31)30(4,37)38)18-5-10-21(34)22(13-18)47-26(25(35)36)43-17-44-47/h5-9,12,15,17,20,24,28,30H,10-11,13-14,16,18-19H2,1-4H3,(H2,45,48);8-13,16,18,21,28,30H,14-15,17,19-20H2,1-7H3,(H2,44,48);5-10,13,15,18,25,27H,11-12,14,16-17H2,1-4H3,(H2,40,44)(H,42,45,46);5-10,13,17,23,25H,11-12,14-16H2,1-4H3,(H2,42,45)/t2*28-,38-;25-,34-;23-,32-/m1111/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-(2-tert-butyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyl-3-fluoropyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(2H-triazol-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?
[(2S)-2-[(4R)-2-amino-4-[4-(2-tert-butyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyl-3-fluoropyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(2H-triazol-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate has a molecular weight of 3034.79 g/mol, XLogP of 30.18, 48 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-2-amino-4-[4-(2-tert-butyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyl-3-fluoropyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(2H-triazol-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate is sourced from PubChem (CID 158546612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158546612 — identifiers, structure, computed properties (public domain)
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