About [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(1-methylcyclopropyl)methyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-fluoropyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate
[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(1-methylcyclopropyl)methyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-fluoropyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate (PubChem CID 157484919) has the molecular formula C148H153Cl3F19N33O12
and a molecular weight of 3053.39 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(1-methylcyclopropyl)methyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-fluoropyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate.
Frequently Asked Questions
What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(1-methylcyclopropyl)methyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-fluoropyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(1-methylcyclopropyl)methyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-fluoropyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate (CID 157484919) is [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(1-methylcyclopropyl)methyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-fluoropyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(1-methylcyclopropyl)methyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-fluoropyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(1-methylcyclopropyl)methyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-fluoropyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(C#N)c(-c3ncnn3C(F)F)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(F)c3)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O.CC1(C[C@]2(c3ccc(-c4cnn(C5CC5)c4)cc3)N=C(N)N([C@H](COC(=O)CC3(C(C)(F)F)CC3)c3ccc(Cl)c(-c4ncnn4C(F)F)c3)C2=O)CC1.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(1-methylcyclopropyl)methyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-fluoropyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?
The InChIKey is BWPFKBKRBZKYID-XQQHJMMPSA-N. The full InChI is InChI=1S/C38H39ClF4N8O3.C38H41ClF4N8O3.C37H37F6N9O3.C35H36ClF5N8O3/c1-35(11-12-35)20-38(25-6-3-22(4-7-25)24-17-46-49(18-24)26-8-9-26)32(53)50(34(44)48-38)29(19-54-30(52)16-37(13-14-37)36(2,42)43)23-5-10-28(39)27(15-23)31-45-21-47-51(31)33(40)41;1-35(2,3)20-38(25-8-5-22(6-9-25)24-17-46-49(18-24)26-10-11-26)32(53)50(34(44)48-38)29(19-54-30(52)16-37(13-14-37)36(4,42)43)23-7-12-28(39)27(15-23)31-45-21-47-51(31)33(40)41;1-34(2,3)19-37(25-9-7-21(8-10-25)24-16-47-50(17-24)31(38)39)30(54)51(33(45)49-37)27(18-55-28(53)14-36(11-12-36)35(4,42)43)22-5-6-23(15-44)26(13-22)29-46-20-48-52(29)32(40)41;1-32(2,3)18-35(23-8-5-20(6-9-23)22-15-44-47(41)16-22)29(51)48(31(42)46-35)26(17-52-27(50)14-34(11-12-34)33(4,39)40)21-7-10-25(36)24(13-21)28-43-19-45-49(28)30(37)38/h3-7,10,15,17-18,21,26,29,33H,8-9,11-14,16,19-20H2,1-2H3,(H2,44,48);5-9,12,15,17-18,21,26,29,33H,10-11,13-14,16,19-20H2,1-4H3,(H2,44,48);5-10,13,16-17,20,27,31-32H,11-12,14,18-19H2,1-4H3,(H2,45,49);5-10,13,15-16,19,26,30H,11-12,14,17-18H2,1-4H3,(H2,42,46)/t2*29-,38-;27-,37-;26-,35-/m1111/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(1-methylcyclopropyl)methyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-fluoropyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?
[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(1-methylcyclopropyl)methyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-fluoropyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate has a molecular weight of 3053.39 g/mol, XLogP of 30.79, 52 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(1-methylcyclopropyl)methyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-fluoropyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate is sourced from PubChem (CID 157484919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).