I6Q
Summary
| Name: | N~1~-[(1R,2R)-5-{[(3R)-3-aminopyrrolidin-1-yl]methyl}-2-(carbamimidamidomethyl)-2,3-dihydro-1H-inden-1-yl]-N~2~-(4-chloro-3-fluorophenyl)ethanediamide |
| Formula: | C24 H29 Cl F N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 501.984 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~1~-[(1R,2R)-5-{[(3R)-3-aminopyrrolidin-1-yl]methyl}-2-(carbamimidamidomethyl)-2,3-dihydro-1H-inden-1-yl]-N~2~-(4-chloro-3-fluorophenyl)ethanediamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}'-[(1~{R},2~{R})-5-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]-2-(carbamimidamidomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2CC1CNC(=N)N)CN1CCC(N)C1 |
| InChI | InChI | 1.03 | InChI=1S/C24H29ClFN7O2/c25-19-4-2-17(9-20(19)26)31-22(34)23(35)32-21-15(10-30-24(28)29)8-14-7-13(1-3-18(14)21)11-33-6-5-16(27)12-33/h1-4,7,9,15-16,21H,5-6,8,10-12,27H2,(H,31,34)(H,32,35)(H4,28,29,30)/t15-,16-,21-/m1/s1 |
| InChIKey | InChI | 1.03 | UJGBLAVDKVSVBC-WHSLLNHNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H]1CCN(C1)Cc2ccc3[C@H](NC(=O)C(=O)Nc4ccc(Cl)c(F)c4)[C@@H](CNC(N)=N)Cc3c2 |
| SMILES | CACTVS | 3.385 | N[CH]1CCN(C1)Cc2ccc3[CH](NC(=O)C(=O)Nc4ccc(Cl)c(F)c4)[CH](CNC(N)=N)Cc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\N)/NC[C@H]1Cc2cc(ccc2[C@@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CN4CC[C@H](C4)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1CN3CCC(C3)N)CC(C2NC(=O)C(=O)Nc4ccc(c(c4)F)Cl)CNC(=N)N |
