5-chloro-4-[[(1R,2R,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]ethanol;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide

C110H117Cl4F16N19O11S4 — CID 163737164

IUPAC5-chloro-4-[[(1R,2R,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]ethanol;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide
SMILESCN(C)[C@@H]1C[C@](O)(c2cccc(C(F)(F)F)c2)CC[C@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN(C1CCC1)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.CN(CCO)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.CN1CC(C(=O)N(C)[C@H]2C[C@@H](c3cccc(C(F)(F)F)c3)CC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3ccncn3)cc2Cl)C1
InChIInChI=1S/C29H31ClF4N6O3S.C29H31ClF4N4O2S.C27H29ClF4N4O3S.C25H26ClF4N5O3S/c1-39-14-19(15-39)28(41)40(2)25-11-18(17-4-3-5-20(10-17)29(32,33)34)6-7-23(25)37-24-13-22(31)26(12-21(24)30)44(42,43)38-27-8-9-35-16-36-27;1-38(22-6-3-7-22)27-13-19(18-4-2-5-20(12-18)29(32,33)34)8-9-25(27)37-26-15-24(31)28(14-23(26)30)41(39,40)16-21-10-11-35-17-36-21;1-36(9-10-37)25-12-18(17-3-2-4-19(11-17)27(30,31)32)5-6-23(25)35-24-14-22(29)26(13-21(24)28)40(38,39)15-20-7-8-33-16-34-20;1-35(2)21-13-24(36,15-4-3-5-16(10-15)25(28,29)30)8-6-19(21)33-20-12-18(27)22(11-17(20)26)39(37,38)34-23-7-9-31-14-32-23/h3-5,8-10,12-13,16,18-19,23,25,37H,6-7,11,14-15H2,1-2H3,(H,35,36,38);2,4-5,10-12,14-15,17,19,22,25,27,37H,3,6-9,13,16H2,1H3;2-4,7-8,11,13-14,16,18,23,25,35,37H,5-6,9-10,12,15H2,1H3;3-5,7,9-12,14,19,21,33,36H,6,8,13H2,1-2H3,(H,31,32,34)/t18-,23-,25-;19-,25-,27-;18-,23-,25-;19-,21-,24+/m0001/s1
InChIKeyLEPXSACDIORBEY-QLYROEGZSA-N
MW2455.32 g/mol
LogP22.26
Rot. Bonds32

About 5-chloro-4-[[(1R,2R,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]ethanol;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide

5-chloro-4-[[(1R,2R,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]ethanol;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide (PubChem CID 163737164) has the molecular formula C110H117Cl4F16N19O11S4 and a molecular weight of 2455.32 g/mol. Its IUPAC name is 5-chloro-4-[[(1R,2R,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]ethanol;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-4-[[(1R,2R,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]ethanol;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide
PubChem CID163737164
Molecular FormulaC110H117Cl4F16N19O11S4
Molecular Weight2455.32 g/mol
Exact Mass2451.66
IUPAC Name5-chloro-4-[[(1R,2R,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]ethanol;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide
SMILESCN(C)[C@@H]1C[C@](O)(c2cccc(C(F)(F)F)c2)CC[C@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN(C1CCC1)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.CN(CCO)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.CN1CC(C(=O)N(C)[C@H]2C[C@@H](c3cccc(C(F)(F)F)c3)CC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3ccncn3)cc2Cl)C1
InChIInChI=1S/C29H31ClF4N6O3S.C29H31ClF4N4O2S.C27H29ClF4N4O3S.C25H26ClF4N5O3S/c1-39-14-19(15-39)28(41)40(2)25-11-18(17-4-3-5-20(10-17)29(32,33)34)6-7-23(25)37-24-13-22(31)26(12-21(24)30)44(42,43)38-27-8-9-35-16-36-27;1-38(22-6-3-7-22)27-13-19(18-4-2-5-20(12-18)29(32,33)34)8-9-25(27)37-26-15-24(31)28(14-23(26)30)41(39,40)16-21-10-11-35-17-36-21;1-36(9-10-37)25-12-18(17-3-2-4-19(11-17)27(30,31)32)5-6-23(25)35-24-14-22(29)26(13-21(24)28)40(38,39)15-20-7-8-33-16-34-20;1-35(2)21-13-24(36,15-4-3-5-16(10-15)25(28,29)30)8-6-19(21)33-20-12-18(27)22(11-17(20)26)39(37,38)34-23-7-9-31-14-32-23/h3-5,8-10,12-13,16,18-19,23,25,37H,6-7,11,14-15H2,1-2H3,(H,35,36,38);2,4-5,10-12,14-15,17,19,22,25,27,37H,3,6-9,13,16H2,1H3;2-4,7-8,11,13-14,16,18,23,25,35,37H,5-6,9-10,12,15H2,1H3;3-5,7,9-12,14,19,21,33,36H,6,8,13H2,1-2H3,(H,31,32,34)/t18-,23-,25-;19-,25-,27-;18-,23-,25-;19-,21-,24+/m0001/s1
InChIKeyLEPXSACDIORBEY-QLYROEGZSA-N
XLogP22.26
TPSA385.59 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds32
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002455.32
LogP ≤ 522.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Analyze 5-chloro-4-[[(1R,2R,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]ethanol;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide with MolForge

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Related Compounds

5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1R,2R,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide;(1S,2S,4S)-2-N-cyclobutyl-1-N-[2,5-difluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-methyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
CID 157700538
5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;(3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide;(3S)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide
CID 160844806
(2S)-2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide;(2S)-2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-3-methylbutanamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-4-[3-(1,1-difluoroethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine;N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide
CID 161792943
5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[(3-hydroxy-3-methylbutyl)-methylamino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[3-hydroxypropyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
CID 161796293
5-chloro-4-[[(1S,2S,4S)-4-(3-chloro-5-fluorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(2,2,2-trifluoroethyl)phenyl]cyclohexane-1,2-diamine;N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)acetamide
CID 162093462
5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);(3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide
CID 163611468
(2S)-2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide;(2S)-2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-3-methylbutanamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-4-[3-(1,1-difluoroethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine;(3S)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide
CID 164060522

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1R,2R,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]ethanol;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide?
The IUPAC name of 5-chloro-4-[[(1R,2R,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]ethanol;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide (CID 163737164) is 5-chloro-4-[[(1R,2R,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]ethanol;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide.
What is the SMILES notation for 5-chloro-4-[[(1R,2R,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]ethanol;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide?
The canonical SMILES for 5-chloro-4-[[(1R,2R,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]ethanol;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide is CN(C)[C@@H]1C[C@](O)(c2cccc(C(F)(F)F)c2)CC[C@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN(C1CCC1)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.CN(CCO)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.CN1CC(C(=O)N(C)[C@H]2C[C@@H](c3cccc(C(F)(F)F)c3)CC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3ccncn3)cc2Cl)C1.
What is the InChIKey of 5-chloro-4-[[(1R,2R,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]ethanol;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide?
The InChIKey is LEPXSACDIORBEY-QLYROEGZSA-N. The full InChI is InChI=1S/C29H31ClF4N6O3S.C29H31ClF4N4O2S.C27H29ClF4N4O3S.C25H26ClF4N5O3S/c1-39-14-19(15-39)28(41)40(2)25-11-18(17-4-3-5-20(10-17)29(32,33)34)6-7-23(25)37-24-13-22(31)26(12-21(24)30)44(42,43)38-27-8-9-35-16-36-27;1-38(22-6-3-7-22)27-13-19(18-4-2-5-20(12-18)29(32,33)34)8-9-25(27)37-26-15-24(31)28(14-23(26)30)41(39,40)16-21-10-11-35-17-36-21;1-36(9-10-37)25-12-18(17-3-2-4-19(11-17)27(30,31)32)5-6-23(25)35-24-14-22(29)26(13-21(24)28)40(38,39)15-20-7-8-33-16-34-20;1-35(2)21-13-24(36,15-4-3-5-16(10-15)25(28,29)30)8-6-19(21)33-20-12-18(27)22(11-17(20)26)39(37,38)34-23-7-9-31-14-32-23/h3-5,8-10,12-13,16,18-19,23,25,37H,6-7,11,14-15H2,1-2H3,(H,35,36,38);2,4-5,10-12,14-15,17,19,22,25,27,37H,3,6-9,13,16H2,1H3;2-4,7-8,11,13-14,16,18,23,25,35,37H,5-6,9-10,12,15H2,1H3;3-5,7,9-12,14,19,21,33,36H,6,8,13H2,1-2H3,(H,31,32,34)/t18-,23-,25-;19-,25-,27-;18-,23-,25-;19-,21-,24+/m0001/s1.
What are the key properties of 5-chloro-4-[[(1R,2R,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]ethanol;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide?
5-chloro-4-[[(1R,2R,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]ethanol;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide has a molecular weight of 2455.32 g/mol, XLogP of 22.26, 32 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1R,2R,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]ethanol;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide is sourced from PubChem (CID 163737164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).