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SummaryGeometryRelated PDB entries

A1C68

Summary
Name:4-{3-(cyanomethyl)-3-[(4M)-3',5'-dimethyl-1H,1'H-[4,4'-bipyrazol]-1-yl]azetidin-1-yl}-2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
Formula:C23 H22 F5 N7 O
Formal charge:0
Formula weight:507.459 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.524-{3-(cyanomethyl)-3-[(4M)-3',5'-dimethyl-1H,1'H-[4,4'-bipyrazol]-1-yl]azetidin-1-yl}-2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
OpenEye OEToolkits3.1.0.04-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-2,5-bis(fluoranyl)-~{N}-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Cc1n[NH]c(C)c1c1cnn(c1)C1(CC#N)CN(C1)c1cc(F)c(cc1F)C(=O)NC(C)C(F)(F)F
InChIInChI1.06InChI=1S/C23H22F5N7O/c1-12-20(13(2)33-32-12)15-8-30-35(9-15)22(4-5-29)10-34(11-22)19-7-17(24)16(6-18(19)25)21(36)31-14(3)23(26,27)28/h6-9,14H,4,10-11H2,1-3H3,(H,31,36)(H,32,33)/t14-/m0/s1
InChIKeyInChI1.06MSGYSFWCPOBHEV-AWEZNQCLSA-N
SMILES_CANONICALCACTVS3.385C[C@H](NC(=O)c1cc(F)c(cc1F)N2CC(CC#N)(C2)n3cc(cn3)c4c(C)[nH]nc4C)C(F)(F)F
SMILESCACTVS3.385C[CH](NC(=O)c1cc(F)c(cc1F)N2CC(CC#N)(C2)n3cc(cn3)c4c(C)[nH]nc4C)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits3.1.0.0Cc1c(c(n[nH]1)C)c2cnn(c2)C3(CN(C3)c4cc(c(cc4F)C(=O)N[C@@H](C)C(F)(F)F)F)CC#N
SMILESOpenEye OEToolkits3.1.0.0Cc1c(c(n[nH]1)C)c2cnn(c2)C3(CN(C3)c4cc(c(cc4F)C(=O)NC(C)C(F)(F)F)F)CC#N

254917

PDB entries from 2026-06-10

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