Structural Complex
Chemical ID: A1JQP
IUPAC Name: ~{N}-[3-[[4-bromanyl-5-fluoranyl-2-[[(3~{S})-3-oxidanylpyrrolidin-1-yl]methyl]phenoxy]methyl]-2,4,5-tris(fluoranyl)phenyl]-2-chloranyl-4-methylsulfonyl-benzamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1cccc(COc2ccccc2CN2CCCC2)c1)c1ccccc1
InChI: InChI=1S/C25H26N2O2/c28-25(21-10-2-1-3-11-21)26-23-13-8-9-20(17-23)19-29-24-14-5-4-12-22(24)18-27-15-6-7-16-27/h1-5,8-14,17H,6-7,15-16,18-19H2,(H,26,28)
InChI Key: OCLUTZOCPCYLEF-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C26 H22 Br Cl F4 N2 O5 S
Molecular weight: 665.879
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 10
Heavy Atoms: 40
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[3-[[4-bromanyl-5-fluoranyl-2-[[(3~{S})-3-oxidanylpyrrolidin-1-yl]methyl]phenoxy]methyl]-2,4,5-tris(fluoranyl)phenyl]-2-chloranyl-4-methylsulfonyl-benzamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C26H22BrClF4N2O5S/c1-40(37,38)15-2-3-16(19(28)7-15)26(36)33-22-8-21(30)24(31)17(25(22)32)12-39-23-9-20(29)18(27)6-13(23)10-34-5-4-14(35)11-34/h2-3,6-9,14,35H,4-5,10-12H2,1H3,(H,33,36)/t14-/m0/s1
InChIKey InChI 1.06 CJJKUHCLJPVDIG-AWEZNQCLSA-N
SMILES_CANONICAL CACTVS 3.385 C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)Nc2cc(F)c(F)c(COc3cc(F)c(Br)cc3CN4CC[C@H](O)C4)c2F
SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)Nc2cc(F)c(F)c(COc3cc(F)c(Br)cc3CN4CC[CH](O)C4)c2F
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CS(=O)(=O)c1ccc(c(c1)Cl)C(=O)Nc2cc(c(c(c2F)COc3cc(c(cc3CN4CC[C@@H](C4)O)Br)F)F)F
SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)c1ccc(c(c1)Cl)C(=O)Nc2cc(c(c(c2F)COc3cc(c(cc3CN4CCC(C4)O)Br)F)F)F
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