C116H99ClF23N33O12 — CID 158770392
N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-2-hydroxybenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-3-(1-hydroxyethenyl)benzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-2-methoxyacetamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]prop-2-enamide;2-chloro-N-[3-methoxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]benzamide;2,6-difluoro-N-[3-methoxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]benzamide (PubChem CID 158770392) has the molecular formula C116H99ClF23N33O12 and a molecular weight of 2619.69 g/mol. Its IUPAC name is N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-2-hydroxybenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-3-(1-hydroxyethenyl)benzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-2-methoxyacetamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]prop-2-enamide;2-chloro-N-[3-methoxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]benzamide;2,6-difluoro-N-[3-methoxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]benzamide.
| Compound Name | N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-2-hydroxybenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-3-(1-hydroxyethenyl)benzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-2-methoxyacetamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]prop-2-enamide;2-chloro-N-[3-methoxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]benzamide;2,6-difluoro-N-[3-methoxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]benzamide |
|---|---|
| PubChem CID | 158770392 |
| Molecular Formula | C116H99ClF23N33O12 |
| Molecular Weight | 2619.69 g/mol |
| Exact Mass | 2617.75 |
| IUPAC Name | N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-2-hydroxybenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-3-(1-hydroxyethenyl)benzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-2-methoxyacetamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]prop-2-enamide;2-chloro-N-[3-methoxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]benzamide;2,6-difluoro-N-[3-methoxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]benzamide |
| SMILES | C=C(O)c1cccc(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3C)c(N)n2)c1.C=CC(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2C)c(N)n1.COCC(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2C)c(N)n1.COc1cc(-c2cc(C(F)(F)F)nn2C)cnc1NC(=O)c1c(F)cccc1F.COc1cc(-c2cc(C(F)(F)F)nn2C)cnc1NC(=O)c1ccccc1Cl.Cc1ccc(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3C)c(N)n2)cc1.Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2ccccc2O)nc1N |
| InChI | InChI=1S/C19H16F3N5O2.C18H14ClF3N4O2.C18H13F5N4O2.C18H16F3N5O.C17H14F3N5O2.C13H14F3N5O2.C13H12F3N5O/c1-10(28)11-4-3-5-12(8-11)18(29)25-16-7-6-13(17(23)24-16)14-9-15(19(20,21)22)26-27(14)2;1-26-13(8-15(25-26)18(20,21)22)10-7-14(28-2)16(23-9-10)24-17(27)11-5-3-4-6-12(11)19;1-27-12(7-14(26-27)18(21,22)23)9-6-13(29-2)16(24-8-9)25-17(28)15-10(19)4-3-5-11(15)20;1-10-3-5-11(6-4-10)17(27)24-15-8-7-12(16(22)23-15)13-9-14(18(19,20)21)25-26(13)2;1-25-11(8-13(24-25)17(18,19)20)9-6-7-14(22-15(9)21)23-16(27)10-4-2-3-5-12(10)26;1-21-8(5-9(20-21)13(14,15)16)7-3-4-10(19-12(7)17)18-11(22)6-23-2;1-3-11(22)18-10-5-4-7(12(17)19-10)8-6-9(13(14,15)16)20-21(8)2/h3-9,28H,1H2,2H3,(H3,23,24,25,29);3-9H,1-2H3,(H,23,24,27);3-8H,1-2H3,(H,24,25,28);3-9H,1-2H3,(H3,22,23,24,27);2-8,26H,1H3,(H3,21,22,23,27);3-5H,6H2,1-2H3,(H3,17,18,19,22);3-6H,1H2,2H3,(H3,17,18,19,22) |
| InChIKey | IPUFFVCCHYAQOA-UHFFFAOYSA-N |
| XLogP | 22.88 |
| TPSA | 616.92 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 185 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2619.69 |
| LogP ≤ 5 | 22.88 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 38 |
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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