Structural Complex
Chemical ID: A1MBF
IUPAC Name: 6-chloranyl-2-methyl-~{N}-[[4-[4-[4-(trifluoromethyloxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCc1ccc(N2CCC(c3ccccc3)CC2)cc1)c1cnc2ccccn12
InChI: InChI=1S/C26H26N4O/c31-26(24-19-27-25-8-4-5-15-30(24)25)28-18-20-9-11-23(12-10-20)29-16-13-22(14-17-29)21-6-2-1-3-7-21/h1-12,15,19,22H,13-14,16-18H2,(H,28,31)
InChI Key: KWMWHKXEVGOVBL-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C28 H26 Cl F3 N4 O2
Molecular weight: 542.980
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 7
Heavy Atoms: 38
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 6-chloranyl-2-methyl-~{N}-[[4-[4-[4-(trifluoromethyloxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C28H26ClF3N4O2/c1-18-26(36-17-22(29)6-11-25(36)34-18)27(37)33-16-19-2-7-23(8-3-19)35-14-12-21(13-15-35)20-4-9-24(10-5-20)38-28(30,31)32/h2-11,17,21H,12-16H2,1H3,(H,33,37)
InChIKey InChI 1.06 ICLWGJMCVSNRMR-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1nc2ccc(Cl)cn2c1C(=O)NCc3ccc(cc3)N4CCC(CC4)c5ccc(OC(F)(F)F)cc5
SMILES CACTVS 3.385 Cc1nc2ccc(Cl)cn2c1C(=O)NCc3ccc(cc3)N4CCC(CC4)c5ccc(OC(F)(F)F)cc5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c(n2cc(ccc2n1)Cl)C(=O)NCc3ccc(cc3)N4CCC(CC4)c5ccc(cc5)OC(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 Cc1c(n2cc(ccc2n1)Cl)C(=O)NCc3ccc(cc3)N4CCC(CC4)c5ccc(cc5)OC(F)(F)F
Chemical Database Mapping
Database Reference ID
PubChem 121442371
SureChEMBL SCHEMBL17876763
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