Structural Complex
Chemical ID: A1H2P
IUPAC Name: ~{N}-~{tert}-butyl-4-[4-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]methyl]-1,2,3-triazol-1-yl]piperidine-1-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(-c2cn([C@H]3CCO[C@H](Cc4cn(C5CCNCC5)nn4)C3)nn2)cc1
InChI: InChI=1S/C21H27N7O/c1-2-4-16(5-3-1)21-15-28(26-24-21)19-8-11-29-20(13-19)12-17-14-27(25-23-17)18-6-9-22-10-7-18/h1-5,14-15,18-20,22H,6-13H2/t19-,20+/m0/s1
InChI Key: PHJHWOHADKTXGC-VQTJNVASSA-N
Physiochemical Descriptor:
Formula: C28 H37 F3 N8 O5
Molecular weight: 622.639
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 3
Rotatable Bonds: 10
Heavy Atoms: 44
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-~{tert}-butyl-4-[4-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]methyl]-1,2,3-triazol-1-yl]piperidine-1-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C28H37F3N8O5/c1-28(2,3)32-27(42)37-7-5-17(6-8-37)38-12-16(33-35-38)11-21-26(43-4)24(25(41)22(14-40)44-21)39-13-20(34-36-39)15-9-18(29)23(31)19(30)10-15/h9-10,12-13,17,21-22,24-26,40-41H,5-8,11,14H2,1-4H3,(H,32,42)/t21-,22-,24+,25+,26+/m1/s1
InChIKey InChI 1.06 MZNGHUJSAGCODC-XQNQHWQKSA-N
SMILES_CANONICAL CACTVS 3.385 CO[C@H]1[C@@H](Cc2cn(nn2)C3CCN(CC3)C(=O)NC(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5cc(F)c(F)c(F)c5
SMILES CACTVS 3.385 CO[CH]1[CH](Cc2cn(nn2)C3CCN(CC3)C(=O)NC(C)(C)C)O[CH](CO)[CH](O)[CH]1n4cc(nn4)c5cc(F)c(F)c(F)c5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)(C)NC(=O)N1CCC(CC1)n2cc(nn2)C[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)OC
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)NC(=O)N1CCC(CC1)n2cc(nn2)CC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)OC
Chemical Database Mapping
Database Reference ID
PubChem 156116013
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