C152H131F12N17O18S5 — CID 159874641
tert-butyl 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-methylphenyl)sulfonylcarbamoylamino]ethyl]-3-pyridinyl]benzoate;1-[(1S)-1-[3-(4-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea;1-[(1S)-1-[3-[3-[1-(cyclopropylamino)ethenyl]phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea;1-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(1-hydroxyethenyl)phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea;1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoronaphthalen-1-yl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea (PubChem CID 159874641) has the molecular formula C152H131F12N17O18S5 and a molecular weight of 2872.13 g/mol. Its IUPAC name is tert-butyl 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-methylphenyl)sulfonylcarbamoylamino]ethyl]-3-pyridinyl]benzoate;1-[(1S)-1-[3-(4-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea;1-[(1S)-1-[3-[3-[1-(cyclopropylamino)ethenyl]phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea;1-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(1-hydroxyethenyl)phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea;1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoronaphthalen-1-yl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea.
| Compound Name | tert-butyl 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-methylphenyl)sulfonylcarbamoylamino]ethyl]-3-pyridinyl]benzoate;1-[(1S)-1-[3-(4-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea;1-[(1S)-1-[3-[3-[1-(cyclopropylamino)ethenyl]phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea;1-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(1-hydroxyethenyl)phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea;1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoronaphthalen-1-yl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea |
|---|---|
| PubChem CID | 159874641 |
| Molecular Formula | C152H131F12N17O18S5 |
| Molecular Weight | 2872.13 g/mol |
| Exact Mass | 2869.83 |
| IUPAC Name | tert-butyl 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-methylphenyl)sulfonylcarbamoylamino]ethyl]-3-pyridinyl]benzoate;1-[(1S)-1-[3-(4-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea;1-[(1S)-1-[3-[3-[1-(cyclopropylamino)ethenyl]phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea;1-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(1-hydroxyethenyl)phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea;1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoronaphthalen-1-yl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea |
| SMILES | C=C(NC1CC1)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)c2ccccc2C)c1.C=C(O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)c2ccccc2C)ccc1F.Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(C#N)cc1.Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c2ccccc12.Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(C(=O)OC(C)(C)C)c1 |
| InChI | InChI=1S/C32H30F2N4O3S.C32H31F2N3O5S.C31H24F3N3O3S.C29H24F3N3O4S.C28H22F2N4O3S/c1-20-7-3-4-11-30(20)42(40,41)38-32(39)37-29(17-22-15-25(33)19-26(34)16-22)31-28(10-6-14-35-31)24-9-5-8-23(18-24)21(2)36-27-12-13-27;1-20-9-5-6-13-28(20)43(40,41)37-31(39)36-27(17-21-15-24(33)19-25(34)16-21)29-26(12-8-14-35-29)22-10-7-11-23(18-22)30(38)42-32(2,3)4;1-19-7-2-5-11-29(19)41(39,40)37-31(38)36-28(17-20-15-21(32)18-22(33)16-20)30-26(10-6-14-35-30)24-12-13-27(34)25-9-4-3-8-23(24)25;1-17-6-3-4-8-27(17)40(38,39)35-29(37)34-26(14-19-12-21(30)16-22(31)13-19)28-23(7-5-11-33-28)20-9-10-25(32)24(15-20)18(2)36;1-18-5-2-3-7-26(18)38(36,37)34-28(35)33-25(15-20-13-22(29)16-23(30)14-20)27-24(6-4-12-32-27)21-10-8-19(17-31)9-11-21/h3-11,14-16,18-19,27,29,36H,2,12-13,17H2,1H3,(H2,37,38,39);5-16,18-19,27H,17H2,1-4H3,(H2,36,37,39);2-16,18,28H,17H2,1H3,(H2,36,37,38);3-13,15-16,26,36H,2,14H2,1H3,(H2,34,35,37);2-14,16,25H,15H2,1H3,(H2,33,34,35)/t29-;27-;28-;26-;25-/m00000/s1 |
| InChIKey | NSTBHEJJXNBUFZ-IJHMYHCFSA-N |
| XLogP | 30.05 |
| TPSA | 523.15 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 204 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2872.13 |
| LogP ≤ 5 | 30.05 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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