Structural Complex
Chemical ID: H46
IUPAC Name: ~{N}-[4-[4-[(1~{S})-2-(diethylamino)-2-oxidanylidene-1-phenyl-ethyl]piperazin-1-yl]-3-fluoranyl-phenyl]-2-pyridin-3-yl-benzamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccccc1-c1cccnc1
InChI: InChI=1S/C29H28N4O/c34-29(28-11-5-4-10-27(28)24-9-6-16-30-21-24)31-25-12-14-26(15-13-25)33-19-17-32(18-20-33)22-23-7-2-1-3-8-23/h1-16,21H,17-20,22H2,(H,31,34)
InChI Key: MTXYWTPBLKQCEN-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C34 H36 F N5 O2
Molecular weight: 565.680
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 11
Heavy Atoms: 42
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[4-[4-[(1~{S})-2-(diethylamino)-2-oxidanylidene-1-phenyl-ethyl]piperazin-1-yl]-3-fluoranyl-phenyl]-2-pyridin-3-yl-benzamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C34H36FN5O2/c1-3-38(4-2)34(42)32(25-11-6-5-7-12-25)40-21-19-39(20-22-40)31-17-16-27(23-30(31)35)37-33(41)29-15-9-8-14-28(29)26-13-10-18-36-24-26/h5-18,23-24,32H,3-4,19-22H2,1-2H3,(H,37,41)/t32-/m0/s1
InChIKey InChI 1.03 OVUNRYUVDVWTTE-YTTGMZPUSA-N
SMILES_CANONICAL CACTVS 3.385 CCN(CC)C(=O)[C@@H](N1CCN(CC1)c2ccc(NC(=O)c3ccccc3c4cccnc4)cc2F)c5ccccc5
SMILES CACTVS 3.385 CCN(CC)C(=O)[CH](N1CCN(CC1)c2ccc(NC(=O)c3ccccc3c4cccnc4)cc2F)c5ccccc5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCN(CC)C(=O)[C@H](c1ccccc1)N2CCN(CC2)c3ccc(cc3F)NC(=O)c4ccccc4c5cccnc5
SMILES OpenEye OEToolkits 2.0.7 CCN(CC)C(=O)C(c1ccccc1)N2CCN(CC2)c3ccc(cc3F)NC(=O)c4ccccc4c5cccnc5
Chemical Database Mapping
Database Reference ID
PubChem 25151875
ZINC ZINC000043207267
SureChEMBL SCHEMBL1174691
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