tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2-iodobenzonitrile

C150H155BCl2F12IN19O16 — CID 163692403

IUPACtert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2-iodobenzonitrile
SMILESCN(C)C(=O)/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2C#N)c2[nH]c3ccccc3c2Cl)cn1.CN(C)C(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC(F)(F)F)B2OC(C)(C)C(C)(C)O2)c2cc3ccccc3[nH]2)cn1)C(=O)OC(C)(C)C.CN(C)C(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2C#N)c2[nH]c3ccccc3c2Cl)cn1)C(=O)OC(C)(C)C.CN(C)C(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2C#N)c2cc3ccccc3[nH]2)cn1)C(=O)OC(C)(C)C.N#Cc1ccccc1I
InChIInChI=1S/C37H37ClF3N5O4.C37H38F3N5O4.C36H46BF3N4O6.C33H30ClF3N4O2.C7H4IN/c1-36(2,3)50-35(48)46(18-10-15-31(47)45(4)5)19-20-49-30-17-16-25(23-43-30)32(34-33(38)27-13-8-9-14-29(27)44-34)28(21-37(39,40)41)26-12-7-6-11-24(26)22-42;1-36(2,3)49-35(47)45(18-10-15-33(46)44(4)5)19-20-48-32-17-16-27(24-42-32)34(31-21-25-11-7-9-14-30(25)43-31)29(22-37(38,39)40)28-13-8-6-12-26(28)23-41;1-33(2,3)48-32(46)44(18-12-15-30(45)43(8)9)19-20-47-29-17-16-25(23-41-29)31(28-21-24-13-10-11-14-27(24)42-28)26(22-36(38,39)40)37-49-34(4,5)35(6,7)50-37;1-41(2)29(42)15-5-3-4-10-18-43-28-17-16-23(21-39-28)30(32-31(34)25-13-8-9-14-27(25)40-32)26(19-33(35,36)37)24-12-7-6-11-22(24)20-38;8-7-4-2-1-3-6(7)5-9/h6-17,23,44H,18-21H2,1-5H3;6-17,21,24,43H,18-20,22H2,1-5H3;10-17,21,23,42H,18-20,22H2,1-9H3;5-9,11-17,21,40H,3-4,10,18-19H2,1-2H3;1-4H/b15-10+,32-28+;15-10+,34-29+;15-12+,31-26+;15-5+,30-26+;
InChIKeyJUBSCRHILLXLCX-HCGUUXMWSA-N
MW2916.60 g/mol
LogP33.43
Rot. Bonds44

About tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2-iodobenzonitrile

tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2-iodobenzonitrile (PubChem CID 163692403) has the molecular formula C150H155BCl2F12IN19O16 and a molecular weight of 2916.60 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2-iodobenzonitrile.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2-iodobenzonitrile
PubChem CID163692403
Molecular FormulaC150H155BCl2F12IN19O16
Molecular Weight2916.60 g/mol
Exact Mass2914.02
IUPAC Nametert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2-iodobenzonitrile
SMILESCN(C)C(=O)/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2C#N)c2[nH]c3ccccc3c2Cl)cn1.CN(C)C(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC(F)(F)F)B2OC(C)(C)C(C)(C)O2)c2cc3ccccc3[nH]2)cn1)C(=O)OC(C)(C)C.CN(C)C(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2C#N)c2[nH]c3ccccc3c2Cl)cn1)C(=O)OC(C)(C)C.CN(C)C(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2C#N)c2cc3ccccc3[nH]2)cn1)C(=O)OC(C)(C)C.N#Cc1ccccc1I
InChIInChI=1S/C37H37ClF3N5O4.C37H38F3N5O4.C36H46BF3N4O6.C33H30ClF3N4O2.C7H4IN/c1-36(2,3)50-35(48)46(18-10-15-31(47)45(4)5)19-20-49-30-17-16-25(23-43-30)32(34-33(38)27-13-8-9-14-29(27)44-34)28(21-37(39,40)41)26-12-7-6-11-24(26)22-42;1-36(2,3)49-35(47)45(18-10-15-33(46)44(4)5)19-20-48-32-17-16-27(24-42-32)34(31-21-25-11-7-9-14-30(25)43-31)29(22-37(38,39)40)28-13-8-6-12-26(28)23-41;1-33(2,3)48-32(46)44(18-12-15-30(45)43(8)9)19-20-47-29-17-16-25(23-41-29)31(28-21-24-13-10-11-14-27(24)42-28)26(22-36(38,39)40)37-49-34(4,5)35(6,7)50-37;1-41(2)29(42)15-5-3-4-10-18-43-28-17-16-23(21-39-28)30(32-31(34)25-13-8-9-14-27(25)40-32)26(19-33(35,36)37)24-12-7-6-11-22(24)20-38;8-7-4-2-1-3-6(7)5-9/h6-17,23,44H,18-21H2,1-5H3;6-17,21,24,43H,18-20,22H2,1-5H3;10-17,21,23,42H,18-20,22H2,1-9H3;5-9,11-17,21,40H,3-4,10,18-19H2,1-2H3;1-4H/b15-10+,32-28+;15-10+,34-29+;15-12+,31-26+;15-5+,30-26+;
InChIKeyJUBSCRHILLXLCX-HCGUUXMWSA-N
XLogP33.43
TPSA435.12 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds44
Heavy Atoms201
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002916.60
LogP ≤ 533.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2-iodobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2-iodobenzonitrile?
The IUPAC name of tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2-iodobenzonitrile (CID 163692403) is tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2-iodobenzonitrile.
What is the SMILES notation for tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2-iodobenzonitrile?
The canonical SMILES for tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2-iodobenzonitrile is CN(C)C(=O)/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2C#N)c2[nH]c3ccccc3c2Cl)cn1.CN(C)C(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC(F)(F)F)B2OC(C)(C)C(C)(C)O2)c2cc3ccccc3[nH]2)cn1)C(=O)OC(C)(C)C.CN(C)C(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2C#N)c2[nH]c3ccccc3c2Cl)cn1)C(=O)OC(C)(C)C.CN(C)C(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2C#N)c2cc3ccccc3[nH]2)cn1)C(=O)OC(C)(C)C.N#Cc1ccccc1I.
What is the InChIKey of tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2-iodobenzonitrile?
The InChIKey is JUBSCRHILLXLCX-HCGUUXMWSA-N. The full InChI is InChI=1S/C37H37ClF3N5O4.C37H38F3N5O4.C36H46BF3N4O6.C33H30ClF3N4O2.C7H4IN/c1-36(2,3)50-35(48)46(18-10-15-31(47)45(4)5)19-20-49-30-17-16-25(23-43-30)32(34-33(38)27-13-8-9-14-29(27)44-34)28(21-37(39,40)41)26-12-7-6-11-24(26)22-42;1-36(2,3)49-35(47)45(18-10-15-33(46)44(4)5)19-20-48-32-17-16-27(24-42-32)34(31-21-25-11-7-9-14-30(25)43-31)29(22-37(38,39)40)28-13-8-6-12-26(28)23-41;1-33(2,3)48-32(46)44(18-12-15-30(45)43(8)9)19-20-47-29-17-16-25(23-41-29)31(28-21-24-13-10-11-14-27(24)42-28)26(22-36(38,39)40)37-49-34(4,5)35(6,7)50-37;1-41(2)29(42)15-5-3-4-10-18-43-28-17-16-23(21-39-28)30(32-31(34)25-13-8-9-14-27(25)40-32)26(19-33(35,36)37)24-12-7-6-11-22(24)20-38;8-7-4-2-1-3-6(7)5-9/h6-17,23,44H,18-21H2,1-5H3;6-17,21,24,43H,18-20,22H2,1-5H3;10-17,21,23,42H,18-20,22H2,1-9H3;5-9,11-17,21,40H,3-4,10,18-19H2,1-2H3;1-4H/b15-10+,32-28+;15-10+,34-29+;15-12+,31-26+;15-5+,30-26+;.
What are the key properties of tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2-iodobenzonitrile?
tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2-iodobenzonitrile has a molecular weight of 2916.60 g/mol, XLogP of 33.43, 44 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2-iodobenzonitrile is sourced from PubChem (CID 163692403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).