C149H140Cl2F22N24O12 — CID 161139725
5-(6-chloro-5-fluoro-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-chloro-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-cyclopropyl-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-ethylpyrrolidin-1-yl]-5-[6-(fluoromethyl)-3-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 161139725) has the molecular formula C149H140Cl2F22N24O12 and a molecular weight of 2947.78 g/mol. Its IUPAC name is 5-(6-chloro-5-fluoro-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-chloro-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-cyclopropyl-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-ethylpyrrolidin-1-yl]-5-[6-(fluoromethyl)-3-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
| Compound Name | 5-(6-chloro-5-fluoro-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-chloro-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-cyclopropyl-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-ethylpyrrolidin-1-yl]-5-[6-(fluoromethyl)-3-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide |
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| PubChem CID | 161139725 |
| Molecular Formula | C149H140Cl2F22N24O12 |
| Molecular Weight | 2947.78 g/mol |
| Exact Mass | 2945.01 |
| IUPAC Name | 5-(6-chloro-5-fluoro-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-chloro-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-cyclopropyl-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-ethylpyrrolidin-1-yl]-5-[6-(fluoromethyl)-3-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide |
| SMILES | CC[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccc(C3CC3)nc2)C1.CC[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccc(CF)nc2)C1.CC[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccc(Cl)nc2)C1.CC[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cnc(C)c(F)c2)C1.CC[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cnc(Cl)c(F)c2)C1.CC[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncc(F)c2)C1 |
| InChI | InChI=1S/C27H27F3N4O2.2C25H24F4N4O2.C24H21ClF4N4O2.C24H22ClF3N4O2.C24H22F4N4O2/c1-2-17-11-12-34(16-17)25-23(19-5-10-24(31-14-19)18-3-4-18)13-20(15-32-25)26(35)33-21-6-8-22(9-7-21)36-27(28,29)30;1-3-16-8-9-33(14-16)23-21(17-11-22(26)15(2)30-12-17)10-18(13-31-23)24(34)32-19-4-6-20(7-5-19)35-25(27,28)29;1-2-16-9-10-33(15-16)23-22(17-3-4-20(12-26)30-13-17)11-18(14-31-23)24(34)32-19-5-7-21(8-6-19)35-25(27,28)29;1-2-14-7-8-33(13-14)22-19(15-10-20(26)21(25)30-11-15)9-16(12-31-22)23(34)32-17-3-5-18(6-4-17)35-24(27,28)29;1-2-15-9-10-32(14-15)22-20(16-3-8-21(25)29-12-16)11-17(13-30-22)23(33)31-18-4-6-19(7-5-18)34-24(26,27)28;1-2-15-7-8-32(14-15)22-21(16-9-18(25)13-29-11-16)10-17(12-30-22)23(33)31-19-3-5-20(6-4-19)34-24(26,27)28/h5-10,13-15,17-18H,2-4,11-12,16H2,1H3,(H,33,35);4-7,10-13,16H,3,8-9,14H2,1-2H3,(H,32,34);3-8,11,13-14,16H,2,9-10,12,15H2,1H3,(H,32,34);3-6,9-12,14H,2,7-8,13H2,1H3,(H,32,34);3-8,11-13,15H,2,9-10,14H2,1H3,(H,31,33);3-6,9-13,15H,2,7-8,14H2,1H3,(H,31,33)/t17-;2*16-;14-;2*15-/m000000/s1 |
| InChIKey | UNGSKOJFNGKFOH-ZKXCFURWSA-N |
| XLogP | 36.56 |
| TPSA | 404.10 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 209 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2947.78 |
| LogP ≤ 5 | 36.56 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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