C109H119F6N21O11 — CID 158520706
N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-N-(6-phenylpyridazin-3-yl)-4-[3-(2,2,2-trifluoroethylamino)phenyl]butanamide;(Z)-N-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-3-(2,3-dimethylphenyl)-N-(5-phenylpyrazin-2-yl)prop-2-enamide;N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-2-(4-hydroxy-3-methoxyphenyl)-N-(4-phenylpyrimidin-2-yl)acetamide;N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-[3-(2-methylphenyl)-4-pyridinyl]propanamide (PubChem CID 158520706) has the molecular formula C109H119F6N21O11 and a molecular weight of 2013.27 g/mol. Its IUPAC name is N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-N-(6-phenylpyridazin-3-yl)-4-[3-(2,2,2-trifluoroethylamino)phenyl]butanamide;(Z)-N-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-3-(2,3-dimethylphenyl)-N-(5-phenylpyrazin-2-yl)prop-2-enamide;N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-2-(4-hydroxy-3-methoxyphenyl)-N-(4-phenylpyrimidin-2-yl)acetamide;N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-[3-(2-methylphenyl)-4-pyridinyl]propanamide.
| Compound Name | N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-N-(6-phenylpyridazin-3-yl)-4-[3-(2,2,2-trifluoroethylamino)phenyl]butanamide;(Z)-N-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-3-(2,3-dimethylphenyl)-N-(5-phenylpyrazin-2-yl)prop-2-enamide;N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-2-(4-hydroxy-3-methoxyphenyl)-N-(4-phenylpyrimidin-2-yl)acetamide;N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-[3-(2-methylphenyl)-4-pyridinyl]propanamide |
|---|---|
| PubChem CID | 158520706 |
| Molecular Formula | C109H119F6N21O11 |
| Molecular Weight | 2013.27 g/mol |
| Exact Mass | 2011.93 |
| IUPAC Name | N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-N-(6-phenylpyridazin-3-yl)-4-[3-(2,2,2-trifluoroethylamino)phenyl]butanamide;(Z)-N-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-3-(2,3-dimethylphenyl)-N-(5-phenylpyrazin-2-yl)prop-2-enamide;N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-2-(4-hydroxy-3-methoxyphenyl)-N-(4-phenylpyrimidin-2-yl)acetamide;N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-[3-(2-methylphenyl)-4-pyridinyl]propanamide |
| SMILES | COc1cc(CC(=O)N(CC(=O)N2CCC(N)CC2)c2nccc(-c3ccccc3)n2)ccc1O.Cc1cccc(/C=C\C(=O)N(CC(=O)N2CCN(N)CC2)c2cnc(-c3ccccc3)cn2)c1C.Cc1ccccc1-c1cnccc1N(CC(=O)N1CCCC(N)C1)C(=O)CCc1ccc(O)c(C(F)(F)F)c1.NC1CN(C(=O)CN(C(=O)CCCc2cccc(NCC(F)(F)F)c2)c2ccc(-c3ccccc3)nn2)C1 |
| InChI | InChI=1S/C29H31F3N4O3.C27H29F3N6O2.C27H30N6O2.C26H29N5O4/c1-19-5-2-3-7-22(19)23-16-34-13-12-25(23)36(18-28(39)35-14-4-6-21(33)17-35)27(38)11-9-20-8-10-26(37)24(15-20)29(30,31)32;28-27(29,30)18-32-22-10-4-6-19(14-22)7-5-11-25(37)36(17-26(38)35-15-21(31)16-35)24-13-12-23(33-34-24)20-8-2-1-3-9-20;1-20-7-6-10-22(21(20)2)11-12-26(34)33(19-27(35)31-13-15-32(28)16-14-31)25-18-29-24(17-30-25)23-8-4-3-5-9-23;1-35-23-15-18(7-8-22(23)32)16-24(33)31(17-25(34)30-13-10-20(27)11-14-30)26-28-12-9-21(29-26)19-5-3-2-4-6-19/h2-3,5,7-8,10,12-13,15-16,21,37H,4,6,9,11,14,17-18,33H2,1H3;1-4,6,8-10,12-14,21,32H,5,7,11,15-18,31H2;3-12,17-18H,13-16,19,28H2,1-2H3;2-9,12,15,20,32H,10-11,13-14,16-17,27H2,1H3/b;;12-11-; |
| InChIKey | HMEJYTJCNFRTRR-OPOCARAMSA-N |
| XLogP | 13.55 |
| TPSA | 421.75 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 147 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2013.27 |
| LogP ≤ 5 | 13.55 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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