C113H110F4N14O11S4 — CID 167700618
(2S)-1-[4-[6-[6-(dimethylamino)naphthalen-2-yl]quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-4-methylpyrrolidine-2-carbonitrile;(2S)-4-fluoro-4-methyl-1-[4-oxo-4-[6-(4-oxocyclohexa-1,5-dien-1-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;(2S)-4-fluoro-4-methyl-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;(2S)-4-fluoro-4-methyl-1-[4-oxo-4-[6-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane (PubChem CID 167700618) has the molecular formula C113H110F4N14O11S4 and a molecular weight of 2044.47 g/mol. Its IUPAC name is (2S)-1-[4-[6-[6-(dimethylamino)naphthalen-2-yl]quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-4-methylpyrrolidine-2-carbonitrile;(2S)-4-fluoro-4-methyl-1-[4-oxo-4-[6-(4-oxocyclohexa-1,5-dien-1-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;(2S)-4-fluoro-4-methyl-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;(2S)-4-fluoro-4-methyl-1-[4-oxo-4-[6-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane.
| Compound Name | (2S)-1-[4-[6-[6-(dimethylamino)naphthalen-2-yl]quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-4-methylpyrrolidine-2-carbonitrile;(2S)-4-fluoro-4-methyl-1-[4-oxo-4-[6-(4-oxocyclohexa-1,5-dien-1-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;(2S)-4-fluoro-4-methyl-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;(2S)-4-fluoro-4-methyl-1-[4-oxo-4-[6-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane |
|---|---|
| PubChem CID | 167700618 |
| Molecular Formula | C113H110F4N14O11S4 |
| Molecular Weight | 2044.47 g/mol |
| Exact Mass | 2042.73 |
| IUPAC Name | (2S)-1-[4-[6-[6-(dimethylamino)naphthalen-2-yl]quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-4-methylpyrrolidine-2-carbonitrile;(2S)-4-fluoro-4-methyl-1-[4-oxo-4-[6-(4-oxocyclohexa-1,5-dien-1-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;(2S)-4-fluoro-4-methyl-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;(2S)-4-fluoro-4-methyl-1-[4-oxo-4-[6-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane |
| SMILES | CC1(F)C[C@@H](C#N)N(C(=O)CCC(=O)c2ccnc3ccc(-c4ccc5c(c4)CCC(=O)C5)cc23)C1.CC1(F)C[C@@H](C#N)N(C(=O)CCC(=O)c2ccnc3ccc(-c4ccc5c(c4)CCNC5=O)cc23)C1.CC1(F)C[C@@H](C#N)N(C(=O)CCC(=O)c2ccnc3ccc(C4=CCC(=O)C=C4)cc23)C1.CN(C)c1ccc2cc(-c3ccc4nccc(C(=O)CCC(=O)N5CC(C)(F)C[C@H]5C#N)c4c3)ccc2c1.S.S.S.S |
| InChI | InChI=1S/C31H29FN4O2.C29H26FN3O3.C28H25FN4O3.C25H22FN3O3.4H2S/c1-31(32)17-25(18-33)36(19-31)30(38)11-10-29(37)26-12-13-34-28-9-7-23(16-27(26)28)20-4-5-22-15-24(35(2)3)8-6-21(22)14-20;1-29(30)15-22(16-31)33(17-29)28(36)9-8-27(35)24-10-11-32-26-7-5-21(14-25(24)26)18-2-3-20-13-23(34)6-4-19(20)12-18;1-28(29)14-20(15-30)33(16-28)26(35)7-6-25(34)22-9-11-31-24-5-3-18(13-23(22)24)17-2-4-21-19(12-17)8-10-32-27(21)36;1-25(26)13-18(14-27)29(15-25)24(32)9-8-23(31)20-10-11-28-22-7-4-17(12-21(20)22)16-2-5-19(30)6-3-16;;;;/h4-9,12-16,25H,10-11,17,19H2,1-3H3;2-3,5,7,10-12,14,22H,4,6,8-9,13,15,17H2,1H3;2-5,9,11-13,20H,6-8,10,14,16H2,1H3,(H,32,36);2-5,7,10-12,18H,6,8-9,13,15H2,1H3;4*1H2/t25-,31?;22-,29?;20-,28?;18-,25?;;;;/m0000..../s1 |
| InChIKey | YIEZKMMYHZXGOF-QMVHBWPCSA-N |
| XLogP | 19.13 |
| TPSA | 362.72 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 146 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2044.47 |
| LogP ≤ 5 | 19.13 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 20 |