A1CH1
Summary
| Name: | 4-[(2-{[(R)-(1,4-dimethyl-1H-pyrazol-3-yl)(1-methylcyclopentyl)methyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide |
| Formula: | C24 H30 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 466.533 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 4-[(2-{[(R)-(1,4-dimethyl-1H-pyrazol-3-yl)(1-methylcyclopentyl)methyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | 4-[[2-[[(~{R})-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-bis(oxidanylidene)cyclobuten-1-yl]amino]-~{N},~{N}-dimethyl-3-oxidanyl-pyridine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cn1cc(C)c(n1)C(NC1=C(Nc2ccnc(C(=O)N(C)C)c2O)C(=O)C1=O)C1(C)CCCC1 |
| InChI | InChI | 1.06 | InChI=1S/C24H30N6O4/c1-13-12-30(5)28-15(13)22(24(2)9-6-7-10-24)27-17-16(20(32)21(17)33)26-14-8-11-25-18(19(14)31)23(34)29(3)4/h8,11-12,22,27,31H,6-7,9-10H2,1-5H3,(H,25,26)/t22-/m0/s1 |
| InChIKey | InChI | 1.06 | WZBSYWCLIMRAHO-QFIPXVFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C(=O)c1nccc(NC2=C(N[C@@H](c3nn(C)cc3C)C4(C)CCCC4)C(=O)C2=O)c1O |
| SMILES | CACTVS | 3.385 | CN(C)C(=O)c1nccc(NC2=C(N[CH](c3nn(C)cc3C)C4(C)CCCC4)C(=O)C2=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cn(nc1[C@@H](C2(CCCC2)C)NC3=C(C(=O)C3=O)Nc4ccnc(c4O)C(=O)N(C)C)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cn(nc1C(C2(CCCC2)C)NC3=C(C(=O)C3=O)Nc4ccnc(c4O)C(=O)N(C)C)C |
