Structural Complex
Chemical ID: A1DAP
IUPAC Name: 2-[(3R)-3-(1-{1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl}azetidin-3-yl)piperidin-1-yl]ethan-1-ol
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(Cn2ncc3ncc(N4CC([C@H]5CCCNC5)C4)nc32)cc1
InChI: InChI=1S/C20H24N6/c1-2-5-15(6-3-1)12-26-20-18(10-23-26)22-11-19(24-20)25-13-17(14-25)16-7-4-8-21-9-16/h1-3,5-6,10-11,16-17,21H,4,7-9,12-14H2/t16-/m0/s1
InChI Key: KCWVUEMCCSEIHZ-INIZCTEOSA-N
Physiochemical Descriptor:
Formula: C24 H27 Cl2 F3 N6 O
Molecular weight: 543.412
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 8
Heavy Atoms: 36
Systematic name
Program Version Descriptor
ACDLabs 14.52 2-[(3R)-3-(1-{1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl}azetidin-3-yl)piperidin-1-yl]ethan-1-ol
OpenEye OEToolkits 3.1.0.0 2-[(3~{R})-3-[1-[1-[(1~{R})-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 OCCN1CCCC(C1)C1CN(C1)c1nc2c(nc1)c(nn2C(C)c1ccc(Cl)cc1Cl)C(F)(F)F
InChI InChI 1.06 InChI=1S/C24H27Cl2F3N6O/c1-14(18-5-4-17(25)9-19(18)26)35-23-21(22(32-35)24(27,28)29)30-10-20(31-23)34-12-16(13-34)15-3-2-6-33(11-15)7-8-36/h4-5,9-10,14-16,36H,2-3,6-8,11-13H2,1H3/t14-,15+/m1/s1
InChIKey InChI 1.06 AKSVALRPYDVQBS-CABCVRRESA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H](n1nc(c2ncc(nc12)N3CC(C3)[C@H]4CCCN(CCO)C4)C(F)(F)F)c5ccc(Cl)cc5Cl
SMILES CACTVS 3.385 C[CH](n1nc(c2ncc(nc12)N3CC(C3)[CH]4CCCN(CCO)C4)C(F)(F)F)c5ccc(Cl)cc5Cl
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C[C@H](c1ccc(cc1Cl)Cl)n2c3c(c(n2)C(F)(F)F)ncc(n3)N4CC(C4)[C@H]5CCCN(C5)CCO
SMILES OpenEye OEToolkits 3.1.0.0 CC(c1ccc(cc1Cl)Cl)n2c3c(c(n2)C(F)(F)F)ncc(n3)N4CC(C4)C5CCCN(C5)CCO
Chemical Database Mapping
Database Reference ID
PubChem 134210715
SureChEMBL SCHEMBL19816090
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