C107H98F11LiN16O16 — CID 157144629
lithium;acetic acid;N-(6-amino-2,3-difluorophenyl)-4-[1-[(5-fluoro-2-pyridinyl)carbamoyl]cyclobutyl]benzamide;3,4-difluorobenzene-1,2-diamine;1-[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]-N-(5-fluoro-2-pyridinyl)cyclobutane-1-carboxamide;5-fluoropyridin-2-amine;4-[1-[(5-fluoro-2-pyridinyl)carbamoyl]cyclobutyl]benzoic acid;1-(4-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid;methyl 4-[1-[(5-fluoro-2-pyridinyl)carbamoyl]cyclobutyl]benzoate;hydroxide (PubChem CID 157144629) has the molecular formula C107H98F11LiN16O16 and a molecular weight of 2079.98 g/mol. Its IUPAC name is lithium;acetic acid;N-(6-amino-2,3-difluorophenyl)-4-[1-[(5-fluoro-2-pyridinyl)carbamoyl]cyclobutyl]benzamide;3,4-difluorobenzene-1,2-diamine;1-[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]-N-(5-fluoro-2-pyridinyl)cyclobutane-1-carboxamide;5-fluoropyridin-2-amine;4-[1-[(5-fluoro-2-pyridinyl)carbamoyl]cyclobutyl]benzoic acid;1-(4-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid;methyl 4-[1-[(5-fluoro-2-pyridinyl)carbamoyl]cyclobutyl]benzoate;hydroxide.
| Compound Name | lithium;acetic acid;N-(6-amino-2,3-difluorophenyl)-4-[1-[(5-fluoro-2-pyridinyl)carbamoyl]cyclobutyl]benzamide;3,4-difluorobenzene-1,2-diamine;1-[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]-N-(5-fluoro-2-pyridinyl)cyclobutane-1-carboxamide;5-fluoropyridin-2-amine;4-[1-[(5-fluoro-2-pyridinyl)carbamoyl]cyclobutyl]benzoic acid;1-(4-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid;methyl 4-[1-[(5-fluoro-2-pyridinyl)carbamoyl]cyclobutyl]benzoate;hydroxide |
|---|---|
| PubChem CID | 157144629 |
| Molecular Formula | C107H98F11LiN16O16 |
| Molecular Weight | 2079.98 g/mol |
| Exact Mass | 2078.73 |
| IUPAC Name | lithium;acetic acid;N-(6-amino-2,3-difluorophenyl)-4-[1-[(5-fluoro-2-pyridinyl)carbamoyl]cyclobutyl]benzamide;3,4-difluorobenzene-1,2-diamine;1-[4-(4,5-difluoro-1H-benzimidazol-2-yl)phenyl]-N-(5-fluoro-2-pyridinyl)cyclobutane-1-carboxamide;5-fluoropyridin-2-amine;4-[1-[(5-fluoro-2-pyridinyl)carbamoyl]cyclobutyl]benzoic acid;1-(4-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid;methyl 4-[1-[(5-fluoro-2-pyridinyl)carbamoyl]cyclobutyl]benzoate;hydroxide |
| SMILES | CC(=O)O.COC(=O)c1ccc(C2(C(=O)Nc3ccc(F)cn3)CCC2)cc1.COC(=O)c1ccc(C2(C(=O)O)CCC2)cc1.Nc1ccc(F)c(F)c1N.Nc1ccc(F)c(F)c1NC(=O)c1ccc(C2(C(=O)Nc3ccc(F)cn3)CCC2)cc1.Nc1ccc(F)cn1.O=C(Nc1ccc(F)cn1)C1(c2ccc(-c3nc4c(F)c(F)ccc4[nH]3)cc2)CCC1.O=C(O)c1ccc(C2(C(=O)Nc3ccc(F)cn3)CCC2)cc1.[Li+].[OH-] |
| InChI | InChI=1S/C23H19F3N4O2.C23H17F3N4O.C18H17FN2O3.C17H15FN2O3.C13H14O4.C6H6F2N2.C5H5FN2.C2H4O2.Li.H2O/c24-15-6-9-18(28-12-15)29-22(32)23(10-1-11-23)14-4-2-13(3-5-14)21(31)30-20-17(27)8-7-16(25)19(20)26;24-15-6-9-18(27-12-15)29-22(31)23(10-1-11-23)14-4-2-13(3-5-14)21-28-17-8-7-16(25)19(26)20(17)30-21;1-24-16(22)12-3-5-13(6-4-12)18(9-2-10-18)17(23)21-15-8-7-14(19)11-20-15;18-13-6-7-14(19-10-13)20-16(23)17(8-1-9-17)12-4-2-11(3-5-12)15(21)22;1-17-11(14)9-3-5-10(6-4-9)13(12(15)16)7-2-8-13;7-3-1-2-4(9)6(10)5(3)8;6-4-1-2-5(7)8-3-4;1-2(3)4;;/h2-9,12H,1,10-11,27H2,(H,30,31)(H,28,29,32);2-9,12H,1,10-11H2,(H,28,30)(H,27,29,31);3-8,11H,2,9-10H2,1H3,(H,20,21,23);2-7,10H,1,8-9H2,(H,21,22)(H,19,20,23);3-6H,2,7-8H2,1H3,(H,15,16);1-2H,9-10H2;1-3H,(H2,7,8);1H3,(H,3,4);;1H2/q;;;;;;;;+1;/p-1 |
| InChIKey | MZRBDOAYUSDOMQ-UHFFFAOYSA-M |
| XLogP | 16.37 |
| TPSA | 537.21 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 151 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2079.98 |
| LogP ≤ 5 | 16.37 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
|---|