C92H69F12N23O7 — CID 161484900
N-[1-[(4-cyanophenyl)methyl]indazol-3-yl]pyridazine-3-carboxamide;(2E)-2-(hydroxymethylidene)-3-imino-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazol-3-yl]butanamide;2-methyl-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazol-3-yl]furan-3-carboxamide;1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazol-3-amine;N-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazol-3-yl]furan-3-carboxamide (PubChem CID 161484900) has the molecular formula C92H69F12N23O7 and a molecular weight of 1836.69 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]indazol-3-yl]pyridazine-3-carboxamide;(2E)-2-(hydroxymethylidene)-3-imino-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazol-3-yl]butanamide;2-methyl-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazol-3-yl]furan-3-carboxamide;1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazol-3-amine;N-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazol-3-yl]furan-3-carboxamide.
| Compound Name | N-[1-[(4-cyanophenyl)methyl]indazol-3-yl]pyridazine-3-carboxamide;(2E)-2-(hydroxymethylidene)-3-imino-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazol-3-yl]butanamide;2-methyl-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazol-3-yl]furan-3-carboxamide;1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazol-3-amine;N-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazol-3-yl]furan-3-carboxamide |
|---|---|
| PubChem CID | 161484900 |
| Molecular Formula | C92H69F12N23O7 |
| Molecular Weight | 1836.69 g/mol |
| Exact Mass | 1835.56 |
| IUPAC Name | N-[1-[(4-cyanophenyl)methyl]indazol-3-yl]pyridazine-3-carboxamide;(2E)-2-(hydroxymethylidene)-3-imino-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazol-3-yl]butanamide;2-methyl-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazol-3-yl]furan-3-carboxamide;1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazol-3-amine;N-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazol-3-yl]furan-3-carboxamide |
| SMILES | Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)nc2)c2ccccc12.N#Cc1ccc(Cn2nc(NC(=O)c3cccnn3)c3ccccc32)cc1.Nc1nn(Cc2ccc(C(F)(F)F)nc2)c2ccccc12.O=C(Nc1nn(Cc2ccc(C(F)(F)F)nc2)c2ccccc12)c1ccoc1.[H]/N=C(C)/C(=C\O)C(=O)Nc1nn(Cc2ccc(C(F)(F)F)nc2)c2ccccc12 |
| InChI | InChI=1S/C20H15F3N4O2.C20H14N6O.C19H16F3N5O2.C19H13F3N4O2.C14H11F3N4/c1-12-14(8-9-29-12)19(28)25-18-15-4-2-3-5-16(15)27(26-18)11-13-6-7-17(24-10-13)20(21,22)23;21-12-14-7-9-15(10-8-14)13-26-18-6-2-1-4-16(18)19(25-26)23-20(27)17-5-3-11-22-24-17;1-11(23)14(10-28)18(29)25-17-13-4-2-3-5-15(13)27(26-17)9-12-6-7-16(24-8-12)19(20,21)22;20-19(21,22)16-6-5-12(9-23-16)10-26-15-4-2-1-3-14(15)17(25-26)24-18(27)13-7-8-28-11-13;15-14(16,17)12-6-5-9(7-19-12)8-21-11-4-2-1-3-10(11)13(18)20-21/h2-10H,11H2,1H3,(H,25,26,28);1-11H,13H2,(H,23,25,27);2-8,10,23,28H,9H2,1H3,(H,25,26,29);1-9,11H,10H2,(H,24,25,27);1-7H,8H2,(H2,18,20)/b;;14-10+,23-11+;; |
| InChIKey | WEVSTVDAGUNZQF-LRTICNMBSA-N |
| XLogP | 18.99 |
| TPSA | 403.01 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 134 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1836.69 |
| LogP ≤ 5 | 18.99 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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