[(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-(1H-imidazol-2-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] 2-cyclopropylacetate;[(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-pyridin-2-ylphenyl)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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;methane

C176H197Cl5F12N38O16 — CID 159714443

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-(1H-imidazol-2-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] 2-cyclopropylacetate;[(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-pyridin-2-ylphenyl)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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;methane
SMILESC.C.C.C.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(Cl)c(-c3ccccn3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)CC2CC2)c2ccc(Cl)c(-c3nccc(=O)[nH]3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)CC2CC2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(-c3ncc[nH]3)c2)C1=O.Cn1ncnc1-c1cc([C@@H](COC(=O)NC2CC2)N2C(=O)[C@@](CC(C)(C)C)(c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)ccc1Cl
InChIInChI=1S/C38H39ClF4N6O3.C35H36ClF2N7O4.C33H36ClF2N9O3.2C33H35ClF2N8O3.4CH4/c1-35(2,3)22-38(26-11-8-23(9-12-26)25-19-46-48(20-25)33(40)41)32(51)49(34(44)47-38)30(21-52-31(50)18-37(14-15-37)36(4,42)43)24-10-13-28(39)27(17-24)29-7-5-6-16-45-29;1-34(2,3)19-35(24-9-6-21(7-10-24)23-16-41-44(17-23)32(37)38)31(48)45(33(39)43-35)27(18-49-29(47)14-20-4-5-20)22-8-11-26(36)25(15-22)30-40-13-12-28(46)42-30;1-32(2,3)17-33(22-8-5-19(6-9-22)21-14-39-44(15-21)29(35)36)28(46)45(30(37)42-33)26(16-48-31(47)41-23-10-11-23)20-7-12-25(34)24(13-20)27-38-18-40-43(27)4;1-32(2,3)18-33(22-7-4-19(5-8-22)21-15-40-43(16-21)29(35)36)28(45)44(30(37)42-33)26(17-47-31(46)41-23-9-10-23)20-6-11-25(34)24(14-20)27-38-12-13-39-27;1-32(2,3)17-33(23-9-6-20(7-10-23)22-14-40-43(15-22)30(35)36)29(46)44(31(37)41-33)26(16-47-27(45)12-19-4-5-19)21-8-11-25(34)24(13-21)28-38-18-39-42-28;;;;/h5-13,16-17,19-20,30,33H,14-15,18,21-22H2,1-4H3,(H2,44,47);6-13,15-17,20,27,32H,4-5,14,18-19H2,1-3H3,(H2,39,43)(H,40,42,46);5-9,12-15,18,23,26,29H,10-11,16-17H2,1-4H3,(H2,37,42)(H,41,47);4-8,11-16,23,26,29H,9-10,17-18H2,1-3H3,(H2,37,42)(H,38,39)(H,41,46);6-11,13-15,18-19,26,30H,4-5,12,16-17H2,1-3H3,(H2,37,41)(H,38,39,42);4*1H4/t30-,38-;27-,35-;3*26-,33-;;;;/m11111..../s1
InChIKeyMZGDHPIPEMLUPS-QFKSNEKJSA-N
MW3506.00 g/mol
LogP35.80
Rot. Bonds54

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-(1H-imidazol-2-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] 2-cyclopropylacetate;[(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-pyridin-2-ylphenyl)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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;methane

[(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-(1H-imidazol-2-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] 2-cyclopropylacetate;[(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-pyridin-2-ylphenyl)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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;methane (PubChem CID 159714443) has the molecular formula C176H197Cl5F12N38O16 and a molecular weight of 3506.00 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-(1H-imidazol-2-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] 2-cyclopropylacetate;[(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-pyridin-2-ylphenyl)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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;methane.

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-(1H-imidazol-2-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] 2-cyclopropylacetate;[(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-pyridin-2-ylphenyl)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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;methane
PubChem CID159714443
Molecular FormulaC176H197Cl5F12N38O16
Molecular Weight3506.00 g/mol
Exact Mass3501.40
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-(1H-imidazol-2-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] 2-cyclopropylacetate;[(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-pyridin-2-ylphenyl)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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;methane
SMILESC.C.C.C.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(Cl)c(-c3ccccn3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)CC2CC2)c2ccc(Cl)c(-c3nccc(=O)[nH]3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)CC2CC2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(-c3ncc[nH]3)c2)C1=O.Cn1ncnc1-c1cc([C@@H](COC(=O)NC2CC2)N2C(=O)[C@@](CC(C)(C)C)(c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)ccc1Cl
InChIInChI=1S/C38H39ClF4N6O3.C35H36ClF2N7O4.C33H36ClF2N9O3.2C33H35ClF2N8O3.4CH4/c1-35(2,3)22-38(26-11-8-23(9-12-26)25-19-46-48(20-25)33(40)41)32(51)49(34(44)47-38)30(21-52-31(50)18-37(14-15-37)36(4,42)43)24-10-13-28(39)27(17-24)29-7-5-6-16-45-29;1-34(2,3)19-35(24-9-6-21(7-10-24)23-16-41-44(17-23)32(37)38)31(48)45(33(39)43-35)27(18-49-29(47)14-20-4-5-20)22-8-11-26(36)25(15-22)30-40-13-12-28(46)42-30;1-32(2,3)17-33(22-8-5-19(6-9-22)21-14-39-44(15-21)29(35)36)28(46)45(30(37)42-33)26(16-48-31(47)41-23-10-11-23)20-7-12-25(34)24(13-20)27-38-18-40-43(27)4;1-32(2,3)18-33(22-7-4-19(5-8-22)21-15-40-43(16-21)29(35)36)28(45)44(30(37)42-33)26(17-47-31(46)41-23-9-10-23)20-6-11-25(34)24(14-20)27-38-12-13-39-27;1-32(2,3)17-33(23-9-6-20(7-10-23)22-14-40-43(15-22)30(35)36)29(46)44(31(37)41-33)26(16-47-27(45)12-19-4-5-19)21-8-11-25(34)24(13-21)28-38-18-39-42-28;;;;/h5-13,16-17,19-20,30,33H,14-15,18,21-22H2,1-4H3,(H2,44,47);6-13,15-17,20,27,32H,4-5,14,18-19H2,1-3H3,(H2,39,43)(H,40,42,46);5-9,12-15,18,23,26,29H,10-11,16-17H2,1-4H3,(H2,37,42)(H,41,47);4-8,11-16,23,26,29H,9-10,17-18H2,1-3H3,(H2,37,42)(H,38,39)(H,41,46);6-11,13-15,18-19,26,30H,4-5,12,16-17H2,1-3H3,(H2,37,41)(H,38,39,42);4*1H4/t30-,38-;27-,35-;3*26-,33-;;;;/m11111..../s1
InChIKeyMZGDHPIPEMLUPS-QFKSNEKJSA-N
XLogP35.80
TPSA697.71 Ų
H-Bond Donors10
H-Bond Acceptors44
Rotatable Bonds54
Heavy Atoms247
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003506.00
LogP ≤ 535.80
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1044

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-(1H-imidazol-2-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] 2-cyclopropylacetate;[(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-pyridin-2-ylphenyl)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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;methane with MolForge

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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-(1H-imidazol-2-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] 2-cyclopropylacetate;[(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-pyridin-2-ylphenyl)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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;methane?
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-(1H-imidazol-2-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] 2-cyclopropylacetate;[(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-pyridin-2-ylphenyl)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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;methane (CID 159714443) 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-(1H-imidazol-2-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] 2-cyclopropylacetate;[(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-pyridin-2-ylphenyl)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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;methane.
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-(1H-imidazol-2-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] 2-cyclopropylacetate;[(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-pyridin-2-ylphenyl)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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;methane?
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-(1H-imidazol-2-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] 2-cyclopropylacetate;[(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-pyridin-2-ylphenyl)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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;methane is C.C.C.C.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(Cl)c(-c3ccccn3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)CC2CC2)c2ccc(Cl)c(-c3nccc(=O)[nH]3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)CC2CC2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(-c3ncc[nH]3)c2)C1=O.Cn1ncnc1-c1cc([C@@H](COC(=O)NC2CC2)N2C(=O)[C@@](CC(C)(C)C)(c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)ccc1Cl.
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-(1H-imidazol-2-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] 2-cyclopropylacetate;[(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-pyridin-2-ylphenyl)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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;methane?
The InChIKey is MZGDHPIPEMLUPS-QFKSNEKJSA-N. The full InChI is InChI=1S/C38H39ClF4N6O3.C35H36ClF2N7O4.C33H36ClF2N9O3.2C33H35ClF2N8O3.4CH4/c1-35(2,3)22-38(26-11-8-23(9-12-26)25-19-46-48(20-25)33(40)41)32(51)49(34(44)47-38)30(21-52-31(50)18-37(14-15-37)36(4,42)43)24-10-13-28(39)27(17-24)29-7-5-6-16-45-29;1-34(2,3)19-35(24-9-6-21(7-10-24)23-16-41-44(17-23)32(37)38)31(48)45(33(39)43-35)27(18-49-29(47)14-20-4-5-20)22-8-11-26(36)25(15-22)30-40-13-12-28(46)42-30;1-32(2,3)17-33(22-8-5-19(6-9-22)21-14-39-44(15-21)29(35)36)28(46)45(30(37)42-33)26(16-48-31(47)41-23-10-11-23)20-7-12-25(34)24(13-20)27-38-18-40-43(27)4;1-32(2,3)18-33(22-7-4-19(5-8-22)21-15-40-43(16-21)29(35)36)28(45)44(30(37)42-33)26(17-47-31(46)41-23-9-10-23)20-6-11-25(34)24(14-20)27-38-12-13-39-27;1-32(2,3)17-33(23-9-6-20(7-10-23)22-14-40-43(15-22)30(35)36)29(46)44(31(37)41-33)26(16-47-27(45)12-19-4-5-19)21-8-11-25(34)24(13-21)28-38-18-39-42-28;;;;/h5-13,16-17,19-20,30,33H,14-15,18,21-22H2,1-4H3,(H2,44,47);6-13,15-17,20,27,32H,4-5,14,18-19H2,1-3H3,(H2,39,43)(H,40,42,46);5-9,12-15,18,23,26,29H,10-11,16-17H2,1-4H3,(H2,37,42)(H,41,47);4-8,11-16,23,26,29H,9-10,17-18H2,1-3H3,(H2,37,42)(H,38,39)(H,41,46);6-11,13-15,18-19,26,30H,4-5,12,16-17H2,1-3H3,(H2,37,41)(H,38,39,42);4*1H4/t30-,38-;27-,35-;3*26-,33-;;;;/m11111..../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-(1H-imidazol-2-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] 2-cyclopropylacetate;[(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-pyridin-2-ylphenyl)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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;methane?
[(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-(1H-imidazol-2-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] 2-cyclopropylacetate;[(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-pyridin-2-ylphenyl)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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;methane has a molecular weight of 3506.00 g/mol, XLogP of 35.80, 54 rotatable bonds, 10 hydrogen bond donors, and 44 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-(1H-imidazol-2-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(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-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] 2-cyclopropylacetate;[(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-pyridin-2-ylphenyl)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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;methane is sourced from PubChem (CID 159714443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).