Structural Complex
Chemical ID: YWE
IUPAC Name: (1-methyl-1H-1,2,4-triazol-3-yl)methyl {(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl}carbamate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(N[C@H]1CCc2c(C(=O)Nc3ccccc3)cccc21)OCc1nc[nH]n1
InChI: InChI=1S/C20H19N5O3/c26-19(23-13-5-2-1-3-6-13)16-8-4-7-15-14(16)9-10-17(15)24-20(27)28-11-18-21-12-22-25-18/h1-8,12,17H,9-11H2,(H,23,26)(H,24,27)(H,21,22,25)/t17-/m0/s1
InChI Key: ZRWYDFMJDBUBEI-KRWDZBQOSA-N
Physiochemical Descriptor:
Formula: C21 H18 Cl F2 N5 O3
Molecular weight: 461.849
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 6
Heavy Atoms: 32
Systematic name
Program Version Descriptor
ACDLabs 12.01 (1-methyl-1H-1,2,4-triazol-3-yl)methyl {(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl}carbamate
OpenEye OEToolkits 2.0.7 (1-methyl-1,2,4-triazol-3-yl)methyl ~{N}-[(1~{S})-4-[(3-chloranyl-4-fluoranyl-phenyl)carbamoyl]-7-fluoranyl-2,3-dihydro-1~{H}-inden-1-yl]carbamate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 Cn1cnc(COC(=O)NC2CCc3c(ccc(F)c32)C(=O)Nc2ccc(F)c(Cl)c2)n1
InChI InChI 1.06 InChI=1S/C21H18ClF2N5O3/c1-29-10-25-18(28-29)9-32-21(31)27-17-7-4-12-13(3-6-16(24)19(12)17)20(30)26-11-2-5-15(23)14(22)8-11/h2-3,5-6,8,10,17H,4,7,9H2,1H3,(H,26,30)(H,27,31)/t17-/m0/s1
InChIKey InChI 1.06 DMJDVZSGLNPLSS-KRWDZBQOSA-N
SMILES_CANONICAL CACTVS 3.385 Cn1cnc(COC(=O)N[C@H]2CCc3c(ccc(F)c23)C(=O)Nc4ccc(F)c(Cl)c4)n1
SMILES CACTVS 3.385 Cn1cnc(COC(=O)N[CH]2CCc3c(ccc(F)c23)C(=O)Nc4ccc(F)c(Cl)c4)n1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cn1cnc(n1)COC(=O)N[C@H]2CCc3c2c(ccc3C(=O)Nc4ccc(c(c4)Cl)F)F
SMILES OpenEye OEToolkits 2.0.7 Cn1cnc(n1)COC(=O)NC2CCc3c2c(ccc3C(=O)Nc4ccc(c(c4)Cl)F)F
Chemical Database Mapping
Database Reference ID
PubChem 142433688
SureChEMBL SCHEMBL21777388
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