C123H96F25N21O12 — CID 159777869
2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]acetyl]-3-pyridinyl]methyl]-2-methylpropanamide;2-nitrobenzaldehyde;N-[(2-nitrophenyl)methyl]-4-(trifluoromethyl)aniline;5-nitro-2-[4-(trifluoromethyl)phenyl]indazole;4-(trifluoromethyl)aniline;bis(2-[4-(trifluoromethyl)phenyl]indazol-5-amine);2-[4-(trifluoromethyl)phenyl]indazole (PubChem CID 159777869) has the molecular formula C123H96F25N21O12 and a molecular weight of 2535.21 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]acetyl]-3-pyridinyl]methyl]-2-methylpropanamide;2-nitrobenzaldehyde;N-[(2-nitrophenyl)methyl]-4-(trifluoromethyl)aniline;5-nitro-2-[4-(trifluoromethyl)phenyl]indazole;4-(trifluoromethyl)aniline;bis(2-[4-(trifluoromethyl)phenyl]indazol-5-amine);2-[4-(trifluoromethyl)phenyl]indazole.
| Compound Name | 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]acetyl]-3-pyridinyl]methyl]-2-methylpropanamide;2-nitrobenzaldehyde;N-[(2-nitrophenyl)methyl]-4-(trifluoromethyl)aniline;5-nitro-2-[4-(trifluoromethyl)phenyl]indazole;4-(trifluoromethyl)aniline;bis(2-[4-(trifluoromethyl)phenyl]indazol-5-amine);2-[4-(trifluoromethyl)phenyl]indazole |
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| PubChem CID | 159777869 |
| Molecular Formula | C123H96F25N21O12 |
| Molecular Weight | 2535.21 g/mol |
| Exact Mass | 2533.71 |
| IUPAC Name | 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]acetyl]-3-pyridinyl]methyl]-2-methylpropanamide;2-nitrobenzaldehyde;N-[(2-nitrophenyl)methyl]-4-(trifluoromethyl)aniline;5-nitro-2-[4-(trifluoromethyl)phenyl]indazole;4-(trifluoromethyl)aniline;bis(2-[4-(trifluoromethyl)phenyl]indazol-5-amine);2-[4-(trifluoromethyl)phenyl]indazole |
| SMILES | CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Cc2ccc3nn(-c4ccc(C(F)(F)F)cc4)cc3c2)c1.CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.FC(F)(F)c1ccc(-n2cc3ccccc3n2)cc1.Nc1ccc(C(F)(F)F)cc1.Nc1ccc2nn(-c3ccc(C(F)(F)F)cc3)cc2c1.Nc1ccc2nn(-c3ccc(C(F)(F)F)cc3)cc2c1.O=Cc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccc2nn(-c3ccc(C(F)(F)F)cc3)cc2c1.O=[N+]([O-])c1ccccc1CNc1ccc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C27H23F5N4O2.C14H8F3N3O2.2C14H10F3N3.C14H11F3N2O2.C14H9F3N2.C12H14F2N2O3.C7H6F3N.C7H5NO3/c1-15(2)26(38)34-13-17-10-21(24(25(28)29)33-12-17)23(37)11-16-3-8-22-18(9-16)14-36(35-22)20-6-4-19(5-7-20)27(30,31)32;15-14(16,17)10-1-3-11(4-2-10)19-8-9-7-12(20(21)22)5-6-13(9)18-19;2*15-14(16,17)10-1-4-12(5-2-10)20-8-9-7-11(18)3-6-13(9)19-20;15-14(16,17)11-5-7-12(8-6-11)18-9-10-3-1-2-4-13(10)19(20)21;15-14(16,17)11-5-7-12(8-6-11)19-9-10-3-1-2-4-13(10)18-19;1-6(2)11(17)16-5-7-3-8(12(18)19)9(10(13)14)15-4-7;8-7(9,10)5-1-3-6(11)4-2-5;9-5-6-3-1-2-4-7(6)8(10)11/h3-10,12,14-15,25H,11,13H2,1-2H3,(H,34,38);1-8H;2*1-8H,18H2;1-8,18H,9H2;1-9H;3-4,6,10H,5H2,1-2H3,(H,16,17)(H,18,19);1-4H,11H2;1-5H |
| InChIKey | NGZBFITUHLAZOJ-UHFFFAOYSA-N |
| XLogP | 31.23 |
| TPSA | 464.03 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 181 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2535.21 |
| LogP ≤ 5 | 31.23 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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