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SummaryGeometryRelated PDB entries

8B0

Summary
Name:(4~{S})-6-azanyl-4-[3-(2-cyanophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile
Synonyms:(s)-6-amino-4-(2'-cyano-5-(trifluoromethyl)-[1,1'-biphenyl]-3-yl)-4-isopropyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
Formula:C25 H20 F3 N5 O
Formal charge:0
Formula weight:463.454 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6(4~{S})-6-azanyl-4-[3-(2-cyanophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C25H20F3N5O/c1-13(2)24(20(12-30)22(31)34-23-21(24)14(3)32-33-23)17-8-16(9-18(10-17)25(26,27)28)19-7-5-4-6-15(19)11-29/h4-10,13H,31H2,1-3H3,(H,32,33)/t24-/m0/s1
InChIKeyInChI1.03ZYSRKKYQJKRKDR-DEOSSOPVSA-N
SMILES_CANONICALCACTVS3.385CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3C#N)C(=C(N)Oc4n[nH]c(C)c14)C#N
SMILESCACTVS3.385CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3C#N)C(=C(N)Oc4n[nH]c(C)c14)C#N
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4ccccc4C#N)C(C)C)C#N)N
SMILESOpenEye OEToolkits2.0.6Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4ccccc4C#N)C(C)C)C#N)N

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PDB entries from 2024-07-10

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