Structural Complex
Chemical ID: A1CTV
IUPAC Name: (7R)-7-hydroxy-N-{(5P)-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-1H-pyrazol-4-yl}-7-(trifluoromethyl)-4-azaspiro[2.5]octane-4-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1cn[nH]c1-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: C20 H19 F6 N7 O2
Molecular weight: 503.401
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 4
Heavy Atoms: 35
Systematic name
Program Version Descriptor
ACDLabs 14.52 (7R)-7-hydroxy-N-{(5P)-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-1H-pyrazol-4-yl}-7-(trifluoromethyl)-4-azaspiro[2.5]octane-4-carboxamide
OpenEye OEToolkits 3.1.0.0 (7~{R})-7-oxidanyl-7-(trifluoromethyl)-~{N}-[5-[1-[2,2,2-tris(fluoranyl)ethyl]pyrazolo[4,3-c]pyridin-6-yl]-1~{H}-pyrazol-4-yl]-4-azaspiro[2.5]octane-4-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(Nc1cn[NH]c1c1cc2n(CC(F)(F)F)ncc2cn1)N1CCC(O)(CC21CC2)C(F)(F)F
InChI InChI 1.06 InChI=1S/C20H19F6N7O2/c21-19(22,23)10-33-14-5-12(27-6-11(14)7-29-33)15-13(8-28-31-15)30-16(34)32-4-3-18(35,20(24,25)26)9-17(32)1-2-17/h5-8,35H,1-4,9-10H2,(H,28,31)(H,30,34)/t18-/m1/s1
InChIKey InChI 1.06 HGQYUHFFAIXWDI-GOSISDBHSA-N
SMILES_CANONICAL CACTVS 3.385 O[C@@]1(CCN(C(=O)Nc2cn[nH]c2c3cc4n(CC(F)(F)F)ncc4cn3)C5(CC5)C1)C(F)(F)F
SMILES CACTVS 3.385 O[C]1(CCN(C(=O)Nc2cn[nH]c2c3cc4n(CC(F)(F)F)ncc4cn3)C5(CC5)C1)C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1c2c(cnc1c3c(cn[nH]3)NC(=O)N4CC[C@@](CC45CC5)(C(F)(F)F)O)cnn2CC(F)(F)F
SMILES OpenEye OEToolkits 3.1.0.0 c1c2c(cnc1c3c(cn[nH]3)NC(=O)N4CCC(CC45CC5)(C(F)(F)F)O)cnn2CC(F)(F)F
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