Structural Complex
Chemical ID: A1DC5
IUPAC Name: (2S)-2-{[(6P,8S)-3-chloro-6-(1-{1-[(Z)-iminomethyl]piperidin-4-yl}-5-methyl-1H-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy}-2-(5-fluoropyridin-2-yl)ethan-1-ol
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(COc2cc(-c3cn(C4CCNCC4)nn3)cn3nccc23)nc1
InChI: InChI=1S/C20H21N7O/c1-2-7-22-16(3-1)14-28-20-11-15(12-27-19(20)6-10-23-27)18-13-26(25-24-18)17-4-8-21-9-5-17/h1-3,6-7,10-13,17,21H,4-5,8-9,14H2
InChI Key: MPOPAJLOMRHFEI-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C23 H24 Cl F N8 O2
Molecular weight: 498.940
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 2
Rotatable Bonds: 8
Heavy Atoms: 35
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2S)-2-{[(6P,8S)-3-chloro-6-(1-{1-[(Z)-iminomethyl]piperidin-4-yl}-5-methyl-1H-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy}-2-(5-fluoropyridin-2-yl)ethan-1-ol
OpenEye OEToolkits 3.1.0.0 (2~{S})-2-[3-chloranyl-6-[1-[1-(iminomethyl)piperidin-4-yl]-5-methyl-1,2,3-triazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoranylpyridin-2-yl)ethanol
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Fc1ccc(nc1)C(CO)Oc1cc(cn2ncc(Cl)c12)c1nnn(C2CCN(C=N)CC2)c1C
InChI InChI 1.06 InChI=1S/C23H24ClFN8O2/c1-14-22(29-30-33(14)17-4-6-31(13-26)7-5-17)15-8-20(23-18(24)10-28-32(23)11-15)35-21(12-34)19-3-2-16(25)9-27-19/h2-3,8-11,13,17,21,26,34H,4-7,12H2,1H3/t21-/m1/s1
InChIKey InChI 1.06 QQQOUAALZGIMQP-OAQYLSRUSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1n(nnc1c2cn3ncc(Cl)c3c(O[C@H](CO)c4ccc(F)cn4)c2)C5CCN(CC5)C=N
SMILES CACTVS 3.385 Cc1n(nnc1c2cn3ncc(Cl)c3c(O[CH](CO)c4ccc(F)cn4)c2)C5CCN(CC5)C=N
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1c(nnn1C2CCN(CC2)C=N)c3cc(c4c(cnn4c3)Cl)O[C@H](CO)c5ccc(cn5)F
SMILES OpenEye OEToolkits 3.1.0.0 Cc1c(nnn1C2CCN(CC2)C=N)c3cc(c4c(cnn4c3)Cl)OC(CO)c5ccc(cn5)F
Feedback Form
Name
Email
Institute
Feedback