U4W
N-[5-(3,5-DIFLUOROBENZYL)-1H-INDAZOL-3-YL]-2-[(4-HYDROXYCYCLOHEXYL)AMINO]-4-(4-METHYLPIPERAZIN-1-YL) BENZAMIDE
| Created: | 2016-01-14 |
| Last modified: | 2016-04-06 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 78 |
| Chiral Atom Count | 0 |
| Bond Count | 83 |
| Aromatic Bond Count | 22 |
Chemical Component Summary | |
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| Name | N-[5-(3,5-DIFLUOROBENZYL)-1H-INDAZOL-3-YL]-2-[(4-HYDROXYCYCLOHEXYL)AMINO]-4-(4-METHYLPIPERAZIN-1-YL) BENZAMIDE |
| Systematic Name (OpenEye OEToolkits) | N-[5-[[3,5-bis(fluoranyl)phenyl]methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[(4-oxidanylcyclohexyl)amino]benzamide |
| Formula | C32 H36 F2 N6 O2 |
| Molecular Weight | 574.664 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(N[CH]6CC[CH](O)CC6)c2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CN1CCN(CC1)c2ccc(c(c2)NC3CCC(CC3)O)C(=O)Nc4c5cc(ccc5[nH]n4)Cc6cc(cc(c6)F)F |
| Canonical SMILES | CACTVS | 3.385 | CN1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(N[C@H]6CC[C@H](O)CC6)c2 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | CN1CCN(CC1)c2ccc(c(c2)NC3CCC(CC3)O)C(=O)Nc4c5cc(ccc5[nH]n4)Cc6cc(cc(c6)F)F |
| InChI | InChI | 1.03 | InChI=1S/C32H36F2N6O2/c1-39-10-12-40(13-11-39)25-5-8-27(30(19-25)35-24-3-6-26(41)7-4-24)32(42)36-31-28-17-20(2-9-29(28)37-38-31)14-21-15-22(33)18-23(34)16-21/h2,5,8-9,15-19,24,26,35,41H,3-4,6-7,10-14H2,1H3,(H2,36,37,38,42)/t24-,26- |
| InChIKey | InChI | 1.03 | COPINYWCESNOFK-YOCNBXQISA-N |
