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2M3

概要
表記:2-methyl-3-{(3S)-1-[(1-pyridin-2-ylcyclopropyl)carbonyl]pyrrolidin-3-yl}-1H-pyrrolo[2,3-b]pyridine
組成式:C21 H22 N4 O
電荷:0
化学式量:346.426 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.042-methyl-3-{(3S)-1-[(1-pyridin-2-ylcyclopropyl)carbonyl]pyrrolidin-3-yl}-1H-pyrrolo[2,3-b]pyridine
OpenEye OEToolkits1.5.0[(3S)-3-(2-methyl-1H-pyrrolo[5,4-b]pyridin-3-yl)pyrrolidin-1-yl]-(1-pyridin-2-ylcyclopropyl)methanone

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs10.04O=C(N3CC(c2c1cccnc1nc2C)CC3)C5(c4ncccc4)CC5
SMILES_CANONICALCACTVS3.341Cc1[nH]c2ncccc2c1[C@@H]3CCN(C3)C(=O)C4(CC4)c5ccccn5
SMILESCACTVS3.341Cc1[nH]c2ncccc2c1[CH]3CCN(C3)C(=O)C4(CC4)c5ccccn5
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1c(c2cccnc2[nH]1)[C@@H]3CCN(C3)C(=O)C4(CC4)c5ccccn5
SMILESOpenEye OEToolkits1.5.0Cc1c(c2cccnc2[nH]1)C3CCN(C3)C(=O)C4(CC4)c5ccccn5
InChIInChI1.03InChI=1S/C21H22N4O/c1-14-18(16-5-4-11-23-19(16)24-14)15-7-12-25(13-15)20(26)21(8-9-21)17-6-2-3-10-22-17/h2-6,10-11,15H,7-9,12-13H2,1H3,(H,23,24)/t15-/m1/s1
InChIKeyInChI1.03HUWRMRPEILCPLL-OAHLLOKOSA-N

222415

件を2024-07-10に公開中

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