C161H139Cl2F21N34O18 — CID 157428190
6-[(3R)-3-aminopyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3R)-3-aminopyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-aminopyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;5-(6-chloro-5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 157428190) has the molecular formula C161H139Cl2F21N34O18 and a molecular weight of 3307.97 g/mol. Its IUPAC name is 6-[(3R)-3-aminopyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3R)-3-aminopyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-aminopyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;5-(6-chloro-5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
| Compound Name | 6-[(3R)-3-aminopyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3R)-3-aminopyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-aminopyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;5-(6-chloro-5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide |
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| PubChem CID | 157428190 |
| Molecular Formula | C161H139Cl2F21N34O18 |
| Molecular Weight | 3307.97 g/mol |
| Exact Mass | 3305.00 |
| IUPAC Name | 6-[(3R)-3-aminopyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3R)-3-aminopyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-aminopyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;5-(6-chloro-5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide |
| SMILES | Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](N)C2)cn1.N#Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@H](CO)C2)cn1.N#Cc1ccncc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC[C@@H](O)C1.N#Cc1cncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@H](CO)C2)c1.N[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cccnc2)C1.N[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cccnc2)C1.O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2cnc(Cl)c(F)c2)c1 |
| InChI | InChI=1S/2C24H20F3N5O3.C23H19ClF4N4O3.C23H18ClF2N5O3.C23H22F3N5O2.2C22H20F3N5O2/c25-24(26,27)35-20-3-1-19(2-4-20)31-23(34)18-8-21(17-7-16(9-28)10-29-11-17)22(30-12-18)32-6-5-15(13-32)14-33;25-24(26,27)35-20-5-3-18(4-6-20)31-23(34)17-9-21(16-1-2-19(10-28)29-11-16)22(30-12-17)32-8-7-15(13-32)14-33;24-20-19(25)8-14(9-29-20)18-7-15(10-30-21(18)32-6-5-13(11-32)12-33)22(34)31-16-1-3-17(4-2-16)35-23(26,27)28;24-23(25,26)34-18-3-1-16(2-4-18)30-22(33)15-9-19(20-12-28-7-5-14(20)10-27)21(29-11-15)31-8-6-17(32)13-31;1-14-2-3-15(11-28-14)20-10-16(12-29-21(20)31-9-8-17(27)13-31)22(32)30-18-4-6-19(7-5-18)33-23(24,25)26;2*23-22(24,25)32-18-5-3-17(4-6-18)29-21(31)15-10-19(14-2-1-8-27-11-14)20(28-12-15)30-9-7-16(26)13-30/h1-4,7-8,10-12,15,33H,5-6,13-14H2,(H,31,34);1-6,9,11-12,15,33H,7-8,13-14H2,(H,31,34);1-4,7-10,13,33H,5-6,11-12H2,(H,31,34);1-5,7,9,11-12,17,32H,6,8,13H2,(H,30,33);2-7,10-12,17H,8-9,13,27H2,1H3,(H,30,32);2*1-6,8,10-12,16H,7,9,13,26H2,(H,29,31)/t2*15-;13-;2*17-;2*16-/m0001110/s1 |
| InChIKey | BQFDSKRYVVQTGQ-NUIAPTIHSA-N |
| XLogP | 28.69 |
| TPSA | 701.80 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 236 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3307.97 |
| LogP ≤ 5 | 28.69 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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