C152H138Cl3F21N36O19S3 — CID 162233006
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2,4-dimethoxypyrimidin-5-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide;N-[4-(2-chloro-1,1,2,2-tetrafluoroethyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[6-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-3-carboxamide (PubChem CID 162233006) has the molecular formula C152H138Cl3F21N36O19S3 and a molecular weight of 3374.53 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2,4-dimethoxypyrimidin-5-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide;N-[4-(2-chloro-1,1,2,2-tetrafluoroethyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[6-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-3-carboxamide.
| Compound Name | N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2,4-dimethoxypyrimidin-5-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide;N-[4-(2-chloro-1,1,2,2-tetrafluoroethyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[6-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-3-carboxamide |
|---|---|
| PubChem CID | 162233006 |
| Molecular Formula | C152H138Cl3F21N36O19S3 |
| Molecular Weight | 3374.53 g/mol |
| Exact Mass | 3370.88 |
| IUPAC Name | N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2,4-dimethoxypyrimidin-5-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide;N-[4-(2-chloro-1,1,2,2-tetrafluoroethyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[6-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-3-carboxamide |
| SMILES | CC(C)(C)Oc1ccc(NC(=O)c2cnc(N3CC[C@@H](O)C3)c(-c3cncnc3)c2)cc1.COc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC[C@@H](O)C2)c(OC)n1.O=C(Nc1ccc(C(F)(F)C(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1.O=C(Nc1ccc(OC(F)(F)C(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1.O=C(Nc1ccc(S(F)(F)(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1.O=C(Nc1ccc(SC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1.O=C(Nc1ccc(SC(F)(F)F)nc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1 |
| InChI | InChI=1S/C24H27N5O3.C23H22ClF2N5O5.C22H18ClF4N5O2.C22H18F5N5O3.C21H18ClF2N5O2S.C20H18F5N5O2S.C20H17F3N6O2S/c1-24(2,3)32-20-6-4-18(5-7-20)28-23(31)16-10-21(17-11-25-15-26-12-17)22(27-13-16)29-9-8-19(30)14-29;1-34-21-18(11-28-22(30-21)35-2)17-9-13(10-27-19(17)31-8-7-15(32)12-31)20(33)29-14-3-5-16(6-4-14)36-23(24,25)26;23-22(26,27)21(24,25)15-1-3-16(4-2-15)31-20(34)13-7-18(14-8-28-12-29-9-14)19(30-10-13)32-6-5-17(33)11-32;23-21(24,25)22(26,27)35-17-3-1-15(2-4-17)31-20(34)13-7-18(14-8-28-12-29-9-14)19(30-10-13)32-6-5-16(33)11-32;22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29;21-33(22,23,24,25)17-3-1-15(2-4-17)29-20(32)13-7-18(14-8-26-12-27-9-14)19(28-10-13)30-6-5-16(31)11-30;21-20(22,23)32-17-2-1-14(9-26-17)28-19(31)12-5-16(13-6-24-11-25-7-13)18(27-8-12)29-4-3-15(30)10-29/h4-7,10-13,15,19,30H,8-9,14H2,1-3H3,(H,28,31);3-6,9-11,15,32H,7-8,12H2,1-2H3,(H,29,33);1-4,7-10,12,17,33H,5-6,11H2,(H,31,34);1-4,7-10,12,16,33H,5-6,11H2,(H,31,34);1-4,7-10,12,16,30H,5-6,11H2,(H,28,31);1-4,7-10,12,16,31H,5-6,11H2,(H,29,32);1-2,5-9,11,15,30H,3-4,10H2,(H,28,31)/t19-;15-;17-;3*16-;15-/m1111111/s1 |
| InChIKey | ZVRLJLAMYCAFEV-STKKJMNFSA-N |
| XLogP | 27.90 |
| TPSA | 697.72 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 234 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3374.53 |
| LogP ≤ 5 | 27.90 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 50 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'} |
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