Structural Complex
Chemical ID: XS5
IUPAC Name: (1P)-4-chloro-5'-(cyclopropyloxy)-2'-fluoro-6-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carbonitrile
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1[nH]nc(COc2ccccc2-c2cccc(OC3CC3)c2)[nH]1
InChI: InChI=1S/C18H17N3O3/c22-18-19-17(20-21-18)11-23-16-7-2-1-6-15(16)12-4-3-5-14(10-12)24-13-8-9-13/h1-7,10,13H,8-9,11H2,(H2,19,20,21,22)
InChI Key: QJYXJKZJYLOMEX-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C20 H16 Cl F N4 O3
Molecular weight: 414.817
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 1
Rotatable Bonds: 7
Heavy Atoms: 29
Systematic name
Program Version Descriptor
ACDLabs 12.01 (1P)-4-chloro-5'-(cyclopropyloxy)-2'-fluoro-6-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carbonitrile
OpenEye OEToolkits 2.0.7 2-chloranyl-5-(5-cyclopropyloxy-2-fluoranyl-phenyl)-4-[(4-methyl-5-oxidanylidene-1~{H}-1,2,4-triazol-3-yl)methoxy]benzenecarbonitrile
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 Fc1ccc(OC2CC2)cc1c1cc(C#N)c(Cl)cc1OCC1=NNC(=O)N1C
InChI InChI 1.06 InChI=1S/C20H16ClFN4O3/c1-26-19(24-25-20(26)27)10-28-18-8-16(21)11(9-23)6-15(18)14-7-13(4-5-17(14)22)29-12-2-3-12/h4-8,12H,2-3,10H2,1H3,(H,25,27)
InChIKey InChI 1.06 FUYSSUNMLZTNTR-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CN1C(=O)NN=C1COc2cc(Cl)c(cc2c3cc(OC4CC4)ccc3F)C#N
SMILES CACTVS 3.385 CN1C(=O)NN=C1COc2cc(Cl)c(cc2c3cc(OC4CC4)ccc3F)C#N
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CN1C(=NNC1=O)COc2cc(c(cc2c3cc(ccc3F)OC4CC4)C#N)Cl
SMILES OpenEye OEToolkits 2.0.7 CN1C(=NNC1=O)COc2cc(c(cc2c3cc(ccc3F)OC4CC4)C#N)Cl
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL5789284
PubChem 126651131
SureChEMBL SCHEMBL18587768
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