C127H114ClF20N36O8+ — CID 158019494
N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-3-chloro-4-methylbenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-2,6-difluorobenzamide;N-[5-amino-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-3-methylbenzamide;N-[6-amino-5-(2,3,5-trimethyltriazol-3-ium-4-yl)-2-pyridinyl]-4-methylbenzamide;N-[6-formamido-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-methylbenzamide;4-methyl-N-[6-(methylamino)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]benzamide (PubChem CID 158019494) has the molecular formula C127H114ClF20N36O8+ and a molecular weight of 2687.97 g/mol. Its IUPAC name is N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-3-chloro-4-methylbenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-2,6-difluorobenzamide;N-[5-amino-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-3-methylbenzamide;N-[6-amino-5-(2,3,5-trimethyltriazol-3-ium-4-yl)-2-pyridinyl]-4-methylbenzamide;N-[6-formamido-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-methylbenzamide;4-methyl-N-[6-(methylamino)-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]-3-chloro-4-methylbenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-2,6-difluorobenzamide;N-[5-amino-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-3-methylbenzamide;N-[6-amino-5-(2,3,5-trimethyltriazol-3-ium-4-yl)-2-pyridinyl]-4-methylbenzamide;N-[6-formamido-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-methylbenzamide;4-methyl-N-[6-(methylamino)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]benzamide |
|---|---|
| PubChem CID | 158019494 |
| Molecular Formula | C127H114ClF20N36O8+ |
| Molecular Weight | 2687.97 g/mol |
| Exact Mass | 2685.90 |
| IUPAC Name | N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-3-chloro-4-methylbenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-2,6-difluorobenzamide;N-[5-amino-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-3-methylbenzamide;N-[6-amino-5-(2,3,5-trimethyltriazol-3-ium-4-yl)-2-pyridinyl]-4-methylbenzamide;N-[6-formamido-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-methylbenzamide;4-methyl-N-[6-(methylamino)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]benzamide |
| SMILES | CNc1nc(NC(=O)c2ccc(C)cc2)ccc1-c1cc(C(F)(F)F)nn1C.Cc1ccc(C(=O)Nc2ccc(-c3c(C)nn(C)[n+]3C)c(N)n2)cc1.Cc1ccc(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3C)c(N)n2)cc1Cl.Cc1ccc(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3C)c(NC=O)n2)cc1.Cc1ccc(C(=O)Nc2cnc(-c3cc(C(F)(F)F)nn3C)c(N)c2)cc1.Cc1cccc(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3C)c(N)n2)c1.Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2c(F)cccc2F)nc1N |
| InChI | InChI=1S/C19H16F3N5O2.C19H18F3N5O.C18H15ClF3N5O.2C18H16F3N5O.C18H20N6O.C17H12F5N5O/c1-11-3-5-12(6-4-11)18(29)25-16-8-7-13(17(24-16)23-10-28)14-9-15(19(20,21)22)26-27(14)2;1-11-4-6-12(7-5-11)18(28)25-16-9-8-13(17(23-2)24-16)14-10-15(19(20,21)22)26-27(14)3;1-9-3-4-10(7-12(9)19)17(28)25-15-6-5-11(16(23)24-15)13-8-14(18(20,21)22)26-27(13)2;1-10-3-5-11(6-4-10)17(27)24-12-7-13(22)16(23-9-12)14-8-15(18(19,20)21)25-26(14)2;1-10-4-3-5-11(8-10)17(27)24-15-7-6-12(16(22)23-15)13-9-14(18(19,20)21)25-26(13)2;1-11-5-7-13(8-6-11)18(25)21-15-10-9-14(17(19)20-15)16-12(2)22-24(4)23(16)3;1-27-11(7-12(26-27)17(20,21)22)8-5-6-13(24-15(8)23)25-16(28)14-9(18)3-2-4-10(14)19/h3-10H,1-2H3,(H2,23,24,25,28,29);4-10H,1-3H3,(H2,23,24,25,28);3-8H,1-2H3,(H3,23,24,25,28);3-9H,22H2,1-2H3,(H,24,27);3-9H,1-2H3,(H3,22,23,24,27);5-10H,1-4H3,(H2,19,20,21,25);2-7H,1H3,(H3,23,24,25,28)/p+1 |
| InChIKey | DOHBRLRPROBGBR-UHFFFAOYSA-O |
| XLogP | 24.69 |
| TPSA | 593.78 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 192 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2687.97 |
| LogP ≤ 5 | 24.69 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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