C143H122F6N26O10 — CID 160628795
cis-(1S,2S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(3-fluoro-2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-phenylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 160628795) has the molecular formula C143H122F6N26O10 and a molecular weight of 2478.71 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(3-fluoro-2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-phenylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
| Compound Name | cis-(1S,2S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(3-fluoro-2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-phenylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide |
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| PubChem CID | 160628795 |
| Molecular Formula | C143H122F6N26O10 |
| Molecular Weight | 2478.71 g/mol |
| Exact Mass | 2476.97 |
| IUPAC Name | cis-(1S,2S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(3-fluoro-2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-(8-amino-6-phenylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide |
| SMILES | C=C1Nc2cc(C)c(-c3cc(N)c4cnc(NC(=O)[C@H]5C[C@@H]5C#N)cc4c3)cc2O1.CC1=C(c2cc(N)c3cnc(NC(=O)[C@H]4C[C@H]4F)cc3c2)C(=O)CC=C1.COc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3F)cc2c1.Cc1c(F)cccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@H]3F)cc2c1.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@H]3C#N)cc2c1.Cc1ccccc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3C#N)ncc2c(N)c1F.Nc1cc(-c2ccccc2)cc2cc(NC(=O)[C@H]3C[C@H]3F)ncc12 |
| InChI | InChI=1S/C23H19N5O2.C21H17FN4O.C21H18N4O.C20H17F2N3O.C20H18FN3O2.C19H17FN4O2.C19H16FN3O/c1-11-3-20-21(30-12(2)27-20)8-16(11)13-4-14-7-22(26-10-18(14)19(25)6-13)28-23(29)17-5-15(17)9-24;1-11-4-2-3-5-14(11)16-6-12-8-18(25-10-17(12)20(24)19(16)22)26-21(27)15-7-13(15)9-23;1-12-4-2-3-5-16(12)13-6-14-9-20(24-11-18(14)19(23)8-13)25-21(26)17-7-15(17)10-22;1-10-13(3-2-4-16(10)21)11-5-12-7-19(24-9-15(12)18(23)6-11)25-20(26)14-8-17(14)22;1-10-3-2-4-17(25)19(10)12-5-11-7-18(23-9-14(11)16(22)6-12)24-20(26)13-8-15(13)21;1-26-17-2-3-22-8-14(17)10-4-11-6-18(23-9-13(11)16(21)5-10)24-19(25)12-7-15(12)20;20-16-9-14(16)19(24)23-18-8-13-6-12(11-4-2-1-3-5-11)7-17(21)15(13)10-22-18/h3-4,6-8,10,15,17,27H,2,5,25H2,1H3,(H,26,28,29);2-6,8,10,13,15H,7,24H2,1H3,(H,25,26,27);2-6,8-9,11,15,17H,7,23H2,1H3,(H,24,25,26);2-7,9,14,17H,8,23H2,1H3,(H,24,25,26);2-3,5-7,9,13,15H,4,8,22H2,1H3,(H,23,24,26);2-6,8-9,12,15H,7,21H2,1H3,(H,23,24,25);1-8,10,14,16H,9,21H2,(H,22,23,24)/t15-,17+;13-,15+;15-,17-;14-,17+;13-,15+;12-,15-;14-,16+/m1100000/s1 |
| InChIKey | RHQQKOLREFLXGU-TYSFIXIGSA-N |
| XLogP | 26.70 |
| TPSA | 607.89 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 185 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2478.71 |
| LogP ≤ 5 | 26.70 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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