2-bromo-4-(trifluoromethyl)pyridine;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3R,4R)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
C174H200BrCl5F15N39O24S6 — CID 159975579
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-bromo-4-(trifluoromethyl)pyridine;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3R,4R)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(NC3CCNC[C@@H]3N(C)C)cc2F)c(OC)c1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@@H]3CCNC[C@H]3N(C)C)cc2F)c(OC)c1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CCN(c4cc(C(F)(F)F)ccn4)C[C@@H]3N(C)C)cc2F)c(OC)c1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CCNC[C@@H]3N(C)C)cc2F)c(OC)c1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CCNC[C@@H]3N(C)C)cc2F)c(OC)c1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2ccc(N[C@H]3CCN(c4cc(C(F)(F)F)ccn4)C[C@@H]3N(C)C)cc2F)c(OC)c1.FC(F)(F)c1ccnc(Br)c1
InChIInChI=1S/C32H34ClF4N7O4S.C32H35F4N7O4S.4C26H32ClFN6O4S.C6H3BrF3N/c1-42(2)27-18-43(31-13-21(7-11-39-31)32(35,36)37)12-9-25(27)41-26-16-24(34)29(15-23(26)33)49(45,46)44(30-8-10-38-19-40-30)17-20-5-6-22(47-3)14-28(20)48-4;1-41(2)27-19-42(31-15-22(9-13-38-31)32(34,35)36)14-11-26(27)40-23-6-8-29(25(33)16-23)48(44,45)43(30-10-12-37-20-39-30)18-21-5-7-24(46-3)17-28(21)47-4;4*1-33(2)23-14-29-9-7-21(23)32-22-13-20(28)25(12-19(22)27)39(35,36)34(26-8-10-30-16-31-26)15-17-5-6-18(37-3)11-24(17)38-4;7-5-3-4(1-2-11-5)6(8,9)10/h5-8,10-11,13-16,19,25,27,41H,9,12,17-18H2,1-4H3;5-10,12-13,15-17,20,26-27,40H,11,14,18-19H2,1-4H3;4*5-6,8,10-13,16,21,23,29,32H,7,9,14-15H2,1-4H3;1-3H/t25-,27-;26-,27-;21?,23-;3*21-,23-;/m000100./s1
InChIKeyOFCNRQNHJIAPDU-ZHKAFXMGSA-N
MW3956.30 g/mol
LogP27.19
Rot. Bonds62
About 2-bromo-4-(trifluoromethyl)pyridine;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3R,4R)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
2-bromo-4-(trifluoromethyl)pyridine;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3R,4R)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 159975579) has the molecular formula C174H200BrCl5F15N39O24S6 and a molecular weight of 3956.30 g/mol. Its IUPAC name is 2-bromo-4-(trifluoromethyl)pyridine;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3R,4R)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
Molecular Properties
| Compound Name | 2-bromo-4-(trifluoromethyl)pyridine;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3R,4R)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide |
|---|---|
| PubChem CID | 159975579 |
| Molecular Formula | C174H200BrCl5F15N39O24S6 |
| Molecular Weight | 3956.30 g/mol |
| Exact Mass | 3950.13 |
| IUPAC Name | 2-bromo-4-(trifluoromethyl)pyridine;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3R,4R)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide |
| SMILES | COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(NC3CCNC[C@@H]3N(C)C)cc2F)c(OC)c1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@@H]3CCNC[C@H]3N(C)C)cc2F)c(OC)c1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CCN(c4cc(C(F)(F)F)ccn4)C[C@@H]3N(C)C)cc2F)c(OC)c1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CCNC[C@@H]3N(C)C)cc2F)c(OC)c1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CCNC[C@@H]3N(C)C)cc2F)c(OC)c1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2ccc(N[C@H]3CCN(c4cc(C(F)(F)F)ccn4)C[C@@H]3N(C)C)cc2F)c(OC)c1.FC(F)(F)c1ccnc(Br)c1 |
| InChI | InChI=1S/C32H34ClF4N7O4S.C32H35F4N7O4S.4C26H32ClFN6O4S.C6H3BrF3N/c1-42(2)27-18-43(31-13-21(7-11-39-31)32(35,36)37)12-9-25(27)41-26-16-24(34)29(15-23(26)33)49(45,46)44(30-8-10-38-19-40-30)17-20-5-6-22(47-3)14-28(20)48-4;1-41(2)27-19-42(31-15-22(9-13-38-31)32(34,35)36)14-11-26(27)40-23-6-8-29(25(33)16-23)48(44,45)43(30-10-12-37-20-39-30)18-21-5-7-24(46-3)17-28(21)47-4;4*1-33(2)23-14-29-9-7-21(23)32-22-13-20(28)25(12-19(22)27)39(35,36)34(26-8-10-30-16-31-26)15-17-5-6-18(37-3)11-24(17)38-4;7-5-3-4(1-2-11-5)6(8,9)10/h5-8,10-11,13-16,19,25,27,41H,9,12,17-18H2,1-4H3;5-10,12-13,15-17,20,26-27,40H,11,14,18-19H2,1-4H3;4*5-6,8,10-13,16,21,23,29,32H,7,9,14-15H2,1-4H3;1-3H/t25-,27-;26-,27-;21?,23-;3*21-,23-;/m000100./s1 |
| InChIKey | OFCNRQNHJIAPDU-ZHKAFXMGSA-N |
| XLogP | 27.19 |
| TPSA | 674.61 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 57 |
| Rotatable Bonds | 62 |
| Heavy Atoms | 264 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3956.30 |
| LogP ≤ 5 | 27.19 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 57 |
Frequently Asked Questions
What is the IUPAC name of 2-bromo-4-(trifluoromethyl)pyridine;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3R,4R)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 2-bromo-4-(trifluoromethyl)pyridine;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3R,4R)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 159975579) is 2-bromo-4-(trifluoromethyl)pyridine;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3R,4R)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-4-(trifluoromethyl)pyridine;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3R,4R)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 2-bromo-4-(trifluoromethyl)pyridine;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3R,4R)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(NC3CCNC[C@@H]3N(C)C)cc2F)c(OC)c1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@@H]3CCNC[C@H]3N(C)C)cc2F)c(OC)c1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CCN(c4cc(C(F)(F)F)ccn4)C[C@@H]3N(C)C)cc2F)c(OC)c1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CCNC[C@@H]3N(C)C)cc2F)c(OC)c1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CCNC[C@@H]3N(C)C)cc2F)c(OC)c1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2ccc(N[C@H]3CCN(c4cc(C(F)(F)F)ccn4)C[C@@H]3N(C)C)cc2F)c(OC)c1.FC(F)(F)c1ccnc(Br)c1.
What is the InChIKey of 2-bromo-4-(trifluoromethyl)pyridine;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3R,4R)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is OFCNRQNHJIAPDU-ZHKAFXMGSA-N. The full InChI is InChI=1S/C32H34ClF4N7O4S.C32H35F4N7O4S.4C26H32ClFN6O4S.C6H3BrF3N/c1-42(2)27-18-43(31-13-21(7-11-39-31)32(35,36)37)12-9-25(27)41-26-16-24(34)29(15-23(26)33)49(45,46)44(30-8-10-38-19-40-30)17-20-5-6-22(47-3)14-28(20)48-4;1-41(2)27-19-42(31-15-22(9-13-38-31)32(34,35)36)14-11-26(27)40-23-6-8-29(25(33)16-23)48(44,45)43(30-10-12-37-20-39-30)18-21-5-7-24(46-3)17-28(21)47-4;4*1-33(2)23-14-29-9-7-21(23)32-22-13-20(28)25(12-19(22)27)39(35,36)34(26-8-10-30-16-31-26)15-17-5-6-18(37-3)11-24(17)38-4;7-5-3-4(1-2-11-5)6(8,9)10/h5-8,10-11,13-16,19,25,27,41H,9,12,17-18H2,1-4H3;5-10,12-13,15-17,20,26-27,40H,11,14,18-19H2,1-4H3;4*5-6,8,10-13,16,21,23,29,32H,7,9,14-15H2,1-4H3;1-3H/t25-,27-;26-,27-;21?,23-;3*21-,23-;/m000100./s1.
What are the key properties of 2-bromo-4-(trifluoromethyl)pyridine;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3R,4R)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
2-bromo-4-(trifluoromethyl)pyridine;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3R,4R)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 3956.30 g/mol, XLogP of 27.19, 62 rotatable bonds, 10 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(trifluoromethyl)pyridine;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3R,4R)-3-(dimethylamino)piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 159975579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159975579 — identifiers, structure, computed properties (public domain)
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