[(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-[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-[(1R,2S)-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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate;[(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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate

C142H152Cl4F18N34O12 — CID 162204120

IUPAC[(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-[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-[(1R,2S)-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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate;[(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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate
SMILESCC(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.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)NC4(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)NC3(C(C)(F)F)CC3)c3ccc(Cl)c(-n4ncnc4C(F)F)c3)C2=O)cc1
InChIInChI=1S/2C36H38ClF5N8O3.2C35H38ClF4N9O3/c2*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;1-32(2,3)18-35(22-9-6-20(7-10-22)24-12-15-47(5)46-24)29(50)48(30(41)44-35)26(17-52-31(51)45-34(13-14-34)33(4,39)40)21-8-11-23(36)25(16-21)49-28(27(37)38)42-19-43-49;1-32(2,3)18-35(22-9-6-20(7-10-22)24-12-15-43-47(24)5)29(50)48(30(41)45-35)26(17-52-31(51)46-34(13-14-34)33(4,39)40)21-8-11-23(36)25(16-21)49-28(27(37)38)42-19-44-49/h2*5-10,12,14-15,18-19,22,25,28,30,33H,11,13,16-17H2,1-4H3,(H2,43,47);6-12,15-16,19,26-27H,13-14,17-18H2,1-5H3,(H2,41,44)(H,45,51);6-12,15-16,19,26-27H,13-14,17-18H2,1-5H3,(H2,41,45)(H,46,51)/t19?,22-,25-,28+,36+;19?,22-,25-,28-,36-;2*26-,35-/m0111/s1
InChIKeyZRYSYSPKCQYHDG-MNLZHIFBSA-N
MW3010.78 g/mol
LogP28.55
Rot. Bonds48

About [(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-[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-[(1R,2S)-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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate;[(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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate

[(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-[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-[(1R,2S)-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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate;[(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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate (PubChem CID 162204120) has the molecular formula C142H152Cl4F18N34O12 and a molecular weight of 3010.78 g/mol. Its IUPAC name is [(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-[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-[(1R,2S)-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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate;[(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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate.

Molecular Properties

Compound Name[(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-[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-[(1R,2S)-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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate;[(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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate
PubChem CID162204120
Molecular FormulaC142H152Cl4F18N34O12
Molecular Weight3010.78 g/mol
Exact Mass3007.08
IUPAC Name[(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-[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-[(1R,2S)-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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate;[(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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate
SMILESCC(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.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)NC4(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)NC3(C(C)(F)F)CC3)c3ccc(Cl)c(-n4ncnc4C(F)F)c3)C2=O)cc1
InChIInChI=1S/2C36H38ClF5N8O3.2C35H38ClF4N9O3/c2*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;1-32(2,3)18-35(22-9-6-20(7-10-22)24-12-15-47(5)46-24)29(50)48(30(41)44-35)26(17-52-31(51)45-34(13-14-34)33(4,39)40)21-8-11-23(36)25(16-21)49-28(27(37)38)42-19-43-49;1-32(2,3)18-35(22-9-6-20(7-10-22)24-12-15-43-47(24)5)29(50)48(30(41)45-35)26(17-52-31(51)46-34(13-14-34)33(4,39)40)21-8-11-23(36)25(16-21)49-28(27(37)38)42-19-44-49/h2*5-10,12,14-15,18-19,22,25,28,30,33H,11,13,16-17H2,1-4H3,(H2,43,47);6-12,15-16,19,26-27H,13-14,17-18H2,1-5H3,(H2,41,44)(H,45,51);6-12,15-16,19,26-27H,13-14,17-18H2,1-5H3,(H2,41,45)(H,46,51)/t19?,22-,25-,28+,36+;19?,22-,25-,28-,36-;2*26-,35-/m0111/s1
InChIKeyZRYSYSPKCQYHDG-MNLZHIFBSA-N
XLogP28.55
TPSA558.14 Ų
H-Bond Donors6
H-Bond Acceptors40
Rotatable Bonds48
Heavy Atoms210
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003010.78
LogP ≤ 528.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze [(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-[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-[(1R,2S)-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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate;[(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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(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-[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-[(1R,2S)-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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate;[(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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate?
The IUPAC name of [(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-[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-[(1R,2S)-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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate;[(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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate (CID 162204120) is [(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-[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-[(1R,2S)-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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate;[(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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate.
What is the SMILES notation for [(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-[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-[(1R,2S)-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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate;[(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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate?
The canonical SMILES for [(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-[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-[(1R,2S)-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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate;[(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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate is 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.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)NC4(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)NC3(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-(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-[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-[(1R,2S)-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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate;[(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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate?
The InChIKey is ZRYSYSPKCQYHDG-MNLZHIFBSA-N. The full InChI is InChI=1S/2C36H38ClF5N8O3.2C35H38ClF4N9O3/c2*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;1-32(2,3)18-35(22-9-6-20(7-10-22)24-12-15-47(5)46-24)29(50)48(30(41)44-35)26(17-52-31(51)45-34(13-14-34)33(4,39)40)21-8-11-23(36)25(16-21)49-28(27(37)38)42-19-43-49;1-32(2,3)18-35(22-9-6-20(7-10-22)24-12-15-43-47(24)5)29(50)48(30(41)45-35)26(17-52-31(51)46-34(13-14-34)33(4,39)40)21-8-11-23(36)25(16-21)49-28(27(37)38)42-19-44-49/h2*5-10,12,14-15,18-19,22,25,28,30,33H,11,13,16-17H2,1-4H3,(H2,43,47);6-12,15-16,19,26-27H,13-14,17-18H2,1-5H3,(H2,41,44)(H,45,51);6-12,15-16,19,26-27H,13-14,17-18H2,1-5H3,(H2,41,45)(H,46,51)/t19?,22-,25-,28+,36+;19?,22-,25-,28-,36-;2*26-,35-/m0111/s1.
What are the key properties of [(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-[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-[(1R,2S)-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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate;[(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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate?
[(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-[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-[(1R,2S)-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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate;[(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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate has a molecular weight of 3010.78 g/mol, XLogP of 28.55, 48 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-[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-[(1R,2S)-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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate;[(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] N-[1-(1,1-difluoroethyl)cyclopropyl]carbamate is sourced from PubChem (CID 162204120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).