Structural Complex
Chemical ID: A1DQE
IUPAC Name: (7R)-N-{3-[1-(2-fluoro-2-methylpropyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-1H-pyrazol-4-yl}-7-hydroxy-7-(trifluoromethyl)-4-azaspiro[2.5]octane-4-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1c[nH]nc1-c1cc2[nH]ncc2cn1)N1CCCCC12CC2
InChI: InChI=1S/C17H19N7O/c25-16(24-6-2-1-3-17(24)4-5-17)21-14-10-20-23-15(14)13-7-12-11(8-18-13)9-19-22-12/h7-10H,1-6H2,(H,19,22)(H,20,23)(H,21,25)
InChI Key: XAELYIZSLPVADH-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C22 H25 F4 N7 O2
Molecular weight: 495.473
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 3
Rotatable Bonds: 4
Heavy Atoms: 35
Systematic name
Program Version Descriptor
ACDLabs 14.52 (7R)-N-{3-[1-(2-fluoro-2-methylpropyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-1H-pyrazol-4-yl}-7-hydroxy-7-(trifluoromethyl)-4-azaspiro[2.5]octane-4-carboxamide
OpenEye OEToolkits 3.1.0.0 (7~{R})-~{N}-[3-[1-(2-fluoranyl-2-methyl-propyl)pyrazolo[4,3-c]pyridin-6-yl]-1~{H}-pyrazol-4-yl]-7-oxidanyl-7-(trifluoromethyl)-4-azaspiro[2.5]octane-4-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 FC(F)(F)C1(O)CC2(CC2)N(CC1)C(=O)Nc1c[NH]nc1c1ncc2cnn(CC(C)(C)F)c2c1
InChI InChI 1.06 InChI=1S/C22H25F4N7O2/c1-19(2,23)12-33-16-7-14(27-8-13(16)9-29-33)17-15(10-28-31-17)30-18(34)32-6-5-21(35,22(24,25)26)11-20(32)3-4-20/h7-10,35H,3-6,11-12H2,1-2H3,(H,28,31)(H,30,34)/t21-/m1/s1
InChIKey InChI 1.06 UWHPGUNMVTYFDN-OAQYLSRUSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)(F)Cn1ncc2cnc(cc12)c3n[nH]cc3NC(=O)N4CC[C@@](O)(CC45CC5)C(F)(F)F
SMILES CACTVS 3.385 CC(C)(F)Cn1ncc2cnc(cc12)c3n[nH]cc3NC(=O)N4CC[C](O)(CC45CC5)C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC(C)(Cn1c2cc(ncc2cn1)c3c(c[nH]n3)NC(=O)N4CC[C@@](CC45CC5)(C(F)(F)F)O)F
SMILES OpenEye OEToolkits 3.1.0.0 CC(C)(Cn1c2cc(ncc2cn1)c3c(c[nH]n3)NC(=O)N4CCC(CC45CC5)(C(F)(F)F)O)F
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