C169H157ClF24N28O21 — CID 158943146
5-(6-chloro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-cyclopropyl-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-ethyl-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(5-fluoro-6-methyl-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-[6-(fluoromethyl)-3-pyridinyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 158943146) has the molecular formula C169H157ClF24N28O21 and a molecular weight of 3407.69 g/mol. Its IUPAC name is 5-(6-chloro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-cyclopropyl-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-ethyl-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(5-fluoro-6-methyl-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-[6-(fluoromethyl)-3-pyridinyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
| Compound Name | 5-(6-chloro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-cyclopropyl-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-ethyl-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(5-fluoro-6-methyl-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-[6-(fluoromethyl)-3-pyridinyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide |
|---|---|
| PubChem CID | 158943146 |
| Molecular Formula | C169H157ClF24N28O21 |
| Molecular Weight | 3407.69 g/mol |
| Exact Mass | 3405.14 |
| IUPAC Name | 5-(6-chloro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-cyclopropyl-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-ethyl-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(5-fluoro-6-methyl-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-[6-(fluoromethyl)-3-pyridinyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide |
| SMILES | CCc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@H](CO)C2)cn1.Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@H](CO)C2)cn1.Cc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@H](CO)C2)cc1F.O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2ccc(C3CC3)nc2)c1.O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2ccc(CF)nc2)c1.O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2ccc(Cl)nc2)c1.O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2cncc(F)c2)c1 |
| InChI | InChI=1S/C26H25F3N4O3.C25H25F3N4O3.2C24H22F4N4O3.C24H23F3N4O3.C23H20ClF3N4O3.C23H20F4N4O3/c27-26(28,29)36-21-6-4-20(5-7-21)32-25(35)19-11-22(18-3-8-23(30-12-18)17-1-2-17)24(31-13-19)33-10-9-16(14-33)15-34;1-2-19-4-3-17(12-29-19)22-11-18(13-30-23(22)32-10-9-16(14-32)15-33)24(34)31-20-5-7-21(8-6-20)35-25(26,27)28;1-14-21(25)9-16(10-29-14)20-8-17(11-30-22(20)32-7-6-15(12-32)13-33)23(34)31-18-2-4-19(5-3-18)35-24(26,27)28;25-10-19-2-1-16(11-29-19)21-9-17(12-30-22(21)32-8-7-15(13-32)14-33)23(34)31-18-3-5-20(6-4-18)35-24(26,27)28;1-15-2-3-17(11-28-15)21-10-18(12-29-22(21)31-9-8-16(13-31)14-32)23(33)30-19-4-6-20(7-5-19)34-24(25,26)27;24-20-6-1-15(10-28-20)19-9-16(11-29-21(19)31-8-7-14(12-31)13-32)22(33)30-17-2-4-18(5-3-17)34-23(25,26)27;24-17-7-15(9-28-11-17)20-8-16(10-29-21(20)31-6-5-14(12-31)13-32)22(33)30-18-1-3-19(4-2-18)34-23(25,26)27/h3-8,11-13,16-17,34H,1-2,9-10,14-15H2,(H,32,35);3-8,11-13,16,33H,2,9-10,14-15H2,1H3,(H,31,34);2-5,8-11,15,33H,6-7,12-13H2,1H3,(H,31,34);1-6,9,11-12,15,33H,7-8,10,13-14H2,(H,31,34);2-7,10-12,16,32H,8-9,13-14H2,1H3,(H,30,33);1-6,9-11,14,32H,7-8,12-13H2,(H,30,33);1-4,7-11,14,32H,5-6,12-13H2,(H,30,33)/t2*16-;2*15-;16-;2*14-/m0000000/s1 |
| InChIKey | JKMRSJCCKOAKDI-XVBBTTEASA-N |
| XLogP | 32.25 |
| TPSA | 613.06 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 243 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3407.69 |
| LogP ≤ 5 | 32.25 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|