[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]-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-cyclopropylpyrazol-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-(difluoromethyl)pyrazol-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-[(1S,2R)-2-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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)-4-[4-(2-methylpyrazol-3-yl)phenyl]-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

C184H197Cl5F22N40O15 — CID 158782820

IUPAC[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]-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-cyclopropylpyrazol-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-(difluoromethyl)pyrazol-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-[(1S,2R)-2-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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)-4-[4-(2-methylpyrazol-3-yl)phenyl]-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
SMILESCC(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(-n3ncnc3C(F)F)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)cc2F)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.CC(F)[C@@H]1C[C@H]1CC(=O)OC[C@H](c1ccc(Cl)c(-n2ncnc2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N.Cn1ccc(-c2ccc([C@@]3(CC(C)(C)C)N=C(N)N([C@H](COC(=O)CC4(C(C)(F)F)CC4)c4ccc(Cl)c(-n5ncnc5C(F)F)c4)C3=O)cc2)n1.Cn1nccc1-c1ccc([C@@]2(CC(C)(C)C)N=C(N)N([C@H](COC(=O)CC3(C(C)(F)F)CC3)c3ccc(Cl)c(-n4ncnc4C(F)F)c3)C2=O)cc1
InChIInChI=1S/C38H40ClF5N8O3.C38H41ClF4N8O3.C36H38ClF5N8O3.2C36H39ClF4N8O3/c1-35(2,3)19-38(25-9-5-21(13-27(25)40)23-16-47-50(17-23)24-7-8-24)33(54)51(34(45)49-38)29(18-55-30(53)15-37(11-12-37)36(4,43)44)22-6-10-26(39)28(14-22)52-32(31(41)42)46-20-48-52;1-35(2,3)20-38(25-8-5-22(6-9-25)24-17-46-49(18-24)26-10-11-26)33(53)50(34(44)48-38)29(19-54-30(52)16-37(13-14-37)36(4,42)43)23-7-12-27(39)28(15-23)51-32(31(40)41)45-21-47-51;1-19(38)25-11-22(25)13-29(51)53-16-28(21-7-10-26(37)27(12-21)50-31(30(39)40)44-18-46-50)49-32(52)36(47-34(49)43,17-35(2,3)4)24-8-5-20(6-9-24)23-14-45-48(15-23)33(41)42;1-33(2,3)19-36(23-9-6-21(7-10-23)25-12-15-47(5)46-25)31(51)48(32(42)45-36)27(18-52-28(50)17-35(13-14-35)34(4,40)41)22-8-11-24(37)26(16-22)49-30(29(38)39)43-20-44-49;1-33(2,3)19-36(23-9-6-21(7-10-23)25-12-15-44-47(25)5)31(51)48(32(42)46-36)27(18-52-28(50)17-35(13-14-35)34(4,40)41)22-8-11-24(37)26(16-22)49-30(29(38)39)43-20-45-49/h5-6,9-10,13-14,16-17,20,24,29,31H,7-8,11-12,15,18-19H2,1-4H3,(H2,45,49);5-9,12,15,17-18,21,26,29,31H,10-11,13-14,16,19-20H2,1-4H3,(H2,44,48);5-10,12,14-15,18-19,22,25,28,30,33H,11,13,16-17H2,1-4H3,(H2,43,47);6-12,15-16,20,27,29H,13-14,17-19H2,1-5H3,(H2,42,45);6-12,15-16,20,27,29H,13-14,17-19H2,1-5H3,(H2,42,46)/t2*29-,38-;19?,22-,25-,28+,36+;2*27-,36-/m11011/s1
InChIKeyIRHKVOHJUMURHE-KLWSZJDUSA-N
MW3804.09 g/mol
LogP37.94
Rot. Bonds63

About [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]-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-cyclopropylpyrazol-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-(difluoromethyl)pyrazol-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-[(1S,2R)-2-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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)-4-[4-(2-methylpyrazol-3-yl)phenyl]-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-cyclopropylpyrazol-4-yl)-2-fluorophenyl]-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-cyclopropylpyrazol-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-(difluoromethyl)pyrazol-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-[(1S,2R)-2-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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)-4-[4-(2-methylpyrazol-3-yl)phenyl]-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 (PubChem CID 158782820) has the molecular formula C184H197Cl5F22N40O15 and a molecular weight of 3804.09 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]-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-cyclopropylpyrazol-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-(difluoromethyl)pyrazol-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-[(1S,2R)-2-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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)-4-[4-(2-methylpyrazol-3-yl)phenyl]-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.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]-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-cyclopropylpyrazol-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-(difluoromethyl)pyrazol-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-[(1S,2R)-2-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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)-4-[4-(2-methylpyrazol-3-yl)phenyl]-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
PubChem CID158782820
Molecular FormulaC184H197Cl5F22N40O15
Molecular Weight3804.09 g/mol
Exact Mass3799.40
IUPAC Name[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]-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-cyclopropylpyrazol-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-(difluoromethyl)pyrazol-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-[(1S,2R)-2-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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)-4-[4-(2-methylpyrazol-3-yl)phenyl]-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
SMILESCC(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(-n3ncnc3C(F)F)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)cc2F)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.CC(F)[C@@H]1C[C@H]1CC(=O)OC[C@H](c1ccc(Cl)c(-n2ncnc2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N.Cn1ccc(-c2ccc([C@@]3(CC(C)(C)C)N=C(N)N([C@H](COC(=O)CC4(C(C)(F)F)CC4)c4ccc(Cl)c(-n5ncnc5C(F)F)c4)C3=O)cc2)n1.Cn1nccc1-c1ccc([C@@]2(CC(C)(C)C)N=C(N)N([C@H](COC(=O)CC3(C(C)(F)F)CC3)c3ccc(Cl)c(-n4ncnc4C(F)F)c3)C2=O)cc1
InChIInChI=1S/C38H40ClF5N8O3.C38H41ClF4N8O3.C36H38ClF5N8O3.2C36H39ClF4N8O3/c1-35(2,3)19-38(25-9-5-21(13-27(25)40)23-16-47-50(17-23)24-7-8-24)33(54)51(34(45)49-38)29(18-55-30(53)15-37(11-12-37)36(4,43)44)22-6-10-26(39)28(14-22)52-32(31(41)42)46-20-48-52;1-35(2,3)20-38(25-8-5-22(6-9-25)24-17-46-49(18-24)26-10-11-26)33(53)50(34(44)48-38)29(19-54-30(52)16-37(13-14-37)36(4,42)43)23-7-12-27(39)28(15-23)51-32(31(40)41)45-21-47-51;1-19(38)25-11-22(25)13-29(51)53-16-28(21-7-10-26(37)27(12-21)50-31(30(39)40)44-18-46-50)49-32(52)36(47-34(49)43,17-35(2,3)4)24-8-5-20(6-9-24)23-14-45-48(15-23)33(41)42;1-33(2,3)19-36(23-9-6-21(7-10-23)25-12-15-47(5)46-25)31(51)48(32(42)45-36)27(18-52-28(50)17-35(13-14-35)34(4,40)41)22-8-11-24(37)26(16-22)49-30(29(38)39)43-20-44-49;1-33(2,3)19-36(23-9-6-21(7-10-23)25-12-15-44-47(25)5)31(51)48(32(42)46-36)27(18-52-28(50)17-35(13-14-35)34(4,40)41)22-8-11-24(37)26(16-22)49-30(29(38)39)43-20-45-49/h5-6,9-10,13-14,16-17,20,24,29,31H,7-8,11-12,15,18-19H2,1-4H3,(H2,45,49);5-9,12,15,17-18,21,26,29,31H,10-11,13-14,16,19-20H2,1-4H3,(H2,44,48);5-10,12,14-15,18-19,22,25,28,30,33H,11,13,16-17H2,1-4H3,(H2,43,47);6-12,15-16,20,27,29H,13-14,17-19H2,1-5H3,(H2,42,45);6-12,15-16,20,27,29H,13-14,17-19H2,1-5H3,(H2,42,46)/t2*29-,38-;19?,22-,25-,28+,36+;2*27-,36-/m11011/s1
InChIKeyIRHKVOHJUMURHE-KLWSZJDUSA-N
XLogP37.94
TPSA667.60 Ų
H-Bond Donors5
H-Bond Acceptors50
Rotatable Bonds63
Heavy Atoms266
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003804.09
LogP ≤ 537.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1050

Analyze [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]-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-cyclopropylpyrazol-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-(difluoromethyl)pyrazol-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-[(1S,2R)-2-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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)-4-[4-(2-methylpyrazol-3-yl)phenyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]-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-cyclopropylpyrazol-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-(difluoromethyl)pyrazol-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-[(1S,2R)-2-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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)-4-[4-(2-methylpyrazol-3-yl)phenyl]-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?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]-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-cyclopropylpyrazol-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-(difluoromethyl)pyrazol-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-[(1S,2R)-2-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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)-4-[4-(2-methylpyrazol-3-yl)phenyl]-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 (CID 158782820) is [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]-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-cyclopropylpyrazol-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-(difluoromethyl)pyrazol-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-[(1S,2R)-2-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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)-4-[4-(2-methylpyrazol-3-yl)phenyl]-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.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]-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-cyclopropylpyrazol-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-(difluoromethyl)pyrazol-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-[(1S,2R)-2-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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)-4-[4-(2-methylpyrazol-3-yl)phenyl]-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?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]-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-cyclopropylpyrazol-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-(difluoromethyl)pyrazol-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-[(1S,2R)-2-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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)-4-[4-(2-methylpyrazol-3-yl)phenyl]-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 is 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(-n3ncnc3C(F)F)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)cc2F)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.CC(F)[C@@H]1C[C@H]1CC(=O)OC[C@H](c1ccc(Cl)c(-n2ncnc2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N.Cn1ccc(-c2ccc([C@@]3(CC(C)(C)C)N=C(N)N([C@H](COC(=O)CC4(C(C)(F)F)CC4)c4ccc(Cl)c(-n5ncnc5C(F)F)c4)C3=O)cc2)n1.Cn1nccc1-c1ccc([C@@]2(CC(C)(C)C)N=C(N)N([C@H](COC(=O)CC3(C(C)(F)F)CC3)c3ccc(Cl)c(-n4ncnc4C(F)F)c3)C2=O)cc1.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]-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-cyclopropylpyrazol-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-(difluoromethyl)pyrazol-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-[(1S,2R)-2-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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)-4-[4-(2-methylpyrazol-3-yl)phenyl]-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?
The InChIKey is IRHKVOHJUMURHE-KLWSZJDUSA-N. The full InChI is InChI=1S/C38H40ClF5N8O3.C38H41ClF4N8O3.C36H38ClF5N8O3.2C36H39ClF4N8O3/c1-35(2,3)19-38(25-9-5-21(13-27(25)40)23-16-47-50(17-23)24-7-8-24)33(54)51(34(45)49-38)29(18-55-30(53)15-37(11-12-37)36(4,43)44)22-6-10-26(39)28(14-22)52-32(31(41)42)46-20-48-52;1-35(2,3)20-38(25-8-5-22(6-9-25)24-17-46-49(18-24)26-10-11-26)33(53)50(34(44)48-38)29(19-54-30(52)16-37(13-14-37)36(4,42)43)23-7-12-27(39)28(15-23)51-32(31(40)41)45-21-47-51;1-19(38)25-11-22(25)13-29(51)53-16-28(21-7-10-26(37)27(12-21)50-31(30(39)40)44-18-46-50)49-32(52)36(47-34(49)43,17-35(2,3)4)24-8-5-20(6-9-24)23-14-45-48(15-23)33(41)42;1-33(2,3)19-36(23-9-6-21(7-10-23)25-12-15-47(5)46-25)31(51)48(32(42)45-36)27(18-52-28(50)17-35(13-14-35)34(4,40)41)22-8-11-24(37)26(16-22)49-30(29(38)39)43-20-44-49;1-33(2,3)19-36(23-9-6-21(7-10-23)25-12-15-44-47(25)5)31(51)48(32(42)46-36)27(18-52-28(50)17-35(13-14-35)34(4,40)41)22-8-11-24(37)26(16-22)49-30(29(38)39)43-20-45-49/h5-6,9-10,13-14,16-17,20,24,29,31H,7-8,11-12,15,18-19H2,1-4H3,(H2,45,49);5-9,12,15,17-18,21,26,29,31H,10-11,13-14,16,19-20H2,1-4H3,(H2,44,48);5-10,12,14-15,18-19,22,25,28,30,33H,11,13,16-17H2,1-4H3,(H2,43,47);6-12,15-16,20,27,29H,13-14,17-19H2,1-5H3,(H2,42,45);6-12,15-16,20,27,29H,13-14,17-19H2,1-5H3,(H2,42,46)/t2*29-,38-;19?,22-,25-,28+,36+;2*27-,36-/m11011/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]-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-cyclopropylpyrazol-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-(difluoromethyl)pyrazol-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-[(1S,2R)-2-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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)-4-[4-(2-methylpyrazol-3-yl)phenyl]-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-cyclopropylpyrazol-4-yl)-2-fluorophenyl]-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-cyclopropylpyrazol-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-(difluoromethyl)pyrazol-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-[(1S,2R)-2-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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)-4-[4-(2-methylpyrazol-3-yl)phenyl]-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 has a molecular weight of 3804.09 g/mol, XLogP of 37.94, 63 rotatable bonds, 5 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]-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-cyclopropylpyrazol-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-(difluoromethyl)pyrazol-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-[(1S,2R)-2-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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)-4-[4-(2-methylpyrazol-3-yl)phenyl]-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 is sourced from PubChem (CID 158782820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).