2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine
C133H169Cl5F12N28O16S10 — CID 159263121
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine
SMILESCN(C)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1C1CCC1.CN1CCC[C@@H]1C(=O)N(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN1CCC[C@H]1C(=O)N(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN1CC[C@@H]1C(=O)N(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN1CC[C@H]1C(=O)N(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.O=S(=O)(Cc1ccncn1)c1cc(Cl)c(N[C@H]2CC[C@H](C(F)(F)F)C[C@@H]2N2CCCCC2)cc1F
InChIInChI=1S/C24H30F4N4O2S.C23H27ClF4N4O2S.2C22H29ClFN5O3S2.2C21H27ClFN5O3S2/c1-32(2)22-10-16(24(26,27)28)6-7-20(22)31-21-12-19(25)23(11-18(21)15-4-3-5-15)35(33,34)13-17-8-9-29-14-30-17;24-17-11-22(35(33,34)13-16-6-7-29-14-30-16)18(25)12-20(17)31-19-5-4-15(23(26,27)28)10-21(19)32-8-2-1-3-9-32;2*1-28-10-5-8-19(28)21(30)29(2)18-7-4-3-6-16(18)26-17-13-15(24)20(12-14(17)23)34(31,32)27-22-25-9-11-33-22;2*1-27-9-7-18(27)20(29)28(2)17-6-4-3-5-15(17)25-16-12-14(23)19(11-13(16)22)33(30,31)26-21-24-8-10-32-21/h8-9,11-12,14-16,20,22,31H,3-7,10,13H2,1-2H3;6-7,11-12,14-15,19,21,31H,1-5,8-10,13H2;2*9,11-13,16,18-19,26H,3-8,10H2,1-2H3,(H,25,27);2*8,10-12,15,17-18,25H,3-7,9H2,1-2H3,(H,24,26)/t16-,20-,22-;15-,19-,21-;16-,18-,19+;16-,18-,19-;15-,17-,18+;15-,17-,18-/m000000/s1
InChIKeyKWTJROJBCMFZQG-MDRDZYDUSA-N
MW3141.91 g/mol
LogP25.44
Rot. Bonds41
About 2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine
2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine (PubChem CID 159263121) has the molecular formula C133H169Cl5F12N28O16S10 and a molecular weight of 3141.91 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine.
Molecular Properties
| Compound Name | 2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine |
|---|---|
| PubChem CID | 159263121 |
| Molecular Formula | C133H169Cl5F12N28O16S10 |
| Molecular Weight | 3141.91 g/mol |
| Exact Mass | 3136.87 |
| IUPAC Name | 2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine |
| SMILES | CN(C)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1C1CCC1.CN1CCC[C@@H]1C(=O)N(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN1CCC[C@H]1C(=O)N(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN1CC[C@@H]1C(=O)N(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN1CC[C@H]1C(=O)N(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.O=S(=O)(Cc1ccncn1)c1cc(Cl)c(N[C@H]2CC[C@H](C(F)(F)F)C[C@@H]2N2CCCCC2)cc1F |
| InChI | InChI=1S/C24H30F4N4O2S.C23H27ClF4N4O2S.2C22H29ClFN5O3S2.2C21H27ClFN5O3S2/c1-32(2)22-10-16(24(26,27)28)6-7-20(22)31-21-12-19(25)23(11-18(21)15-4-3-5-15)35(33,34)13-17-8-9-29-14-30-17;24-17-11-22(35(33,34)13-16-6-7-29-14-30-16)18(25)12-20(17)31-19-5-4-15(23(26,27)28)10-21(19)32-8-2-1-3-9-32;2*1-28-10-5-8-19(28)21(30)29(2)18-7-4-3-6-16(18)26-17-13-15(24)20(12-14(17)23)34(31,32)27-22-25-9-11-33-22;2*1-27-9-7-18(27)20(29)28(2)17-6-4-3-5-15(17)25-16-12-14(23)19(11-13(16)22)33(30,31)26-21-24-8-10-32-21/h8-9,11-12,14-16,20,22,31H,3-7,10,13H2,1-2H3;6-7,11-12,14-15,19,21,31H,1-5,8-10,13H2;2*9,11-13,16,18-19,26H,3-8,10H2,1-2H3,(H,25,27);2*8,10-12,15,17-18,25H,3-7,9H2,1-2H3,(H,24,26)/t16-,20-,22-;15-,19-,21-;16-,18-,19+;16-,18-,19-;15-,17-,18+;15-,17-,18-/m000000/s1 |
| InChIKey | KWTJROJBCMFZQG-MDRDZYDUSA-N |
| XLogP | 25.44 |
| TPSA | 528.94 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 204 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3141.91 |
| LogP ≤ 5 | 25.44 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 40 |
Frequently Asked Questions
What is the IUPAC name of 2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?
The IUPAC name of 2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine (CID 159263121) is 2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine.
What is the SMILES notation for 2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?
The canonical SMILES for 2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine is CN(C)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1C1CCC1.CN1CCC[C@@H]1C(=O)N(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN1CCC[C@H]1C(=O)N(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN1CC[C@@H]1C(=O)N(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN1CC[C@H]1C(=O)N(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.O=S(=O)(Cc1ccncn1)c1cc(Cl)c(N[C@H]2CC[C@H](C(F)(F)F)C[C@@H]2N2CCCCC2)cc1F.
What is the InChIKey of 2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?
The InChIKey is KWTJROJBCMFZQG-MDRDZYDUSA-N. The full InChI is InChI=1S/C24H30F4N4O2S.C23H27ClF4N4O2S.2C22H29ClFN5O3S2.2C21H27ClFN5O3S2/c1-32(2)22-10-16(24(26,27)28)6-7-20(22)31-21-12-19(25)23(11-18(21)15-4-3-5-15)35(33,34)13-17-8-9-29-14-30-17;24-17-11-22(35(33,34)13-16-6-7-29-14-30-16)18(25)12-20(17)31-19-5-4-15(23(26,27)28)10-21(19)32-8-2-1-3-9-32;2*1-28-10-5-8-19(28)21(30)29(2)18-7-4-3-6-16(18)26-17-13-15(24)20(12-14(17)23)34(31,32)27-22-25-9-11-33-22;2*1-27-9-7-18(27)20(29)28(2)17-6-4-3-5-15(17)25-16-12-14(23)19(11-13(16)22)33(30,31)26-21-24-8-10-32-21/h8-9,11-12,14-16,20,22,31H,3-7,10,13H2,1-2H3;6-7,11-12,14-15,19,21,31H,1-5,8-10,13H2;2*9,11-13,16,18-19,26H,3-8,10H2,1-2H3,(H,25,27);2*8,10-12,15,17-18,25H,3-7,9H2,1-2H3,(H,24,26)/t16-,20-,22-;15-,19-,21-;16-,18-,19+;16-,18-,19-;15-,17-,18+;15-,17-,18-/m000000/s1.
What are the key properties of 2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?
2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine has a molecular weight of 3141.91 g/mol, XLogP of 25.44, 41 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 159263121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 159263121 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.