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I85

Summary
Name:N-{4-[(3S)-4'-oxo-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridin]-2'-yl]pyridin-2-yl}-3-(trifluoromethyl)benzamide
Formula:C24 H22 F3 N5 O2
Formal charge:0
Formula weight:469.459 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{4-[(3S)-4'-oxo-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridin]-2'-yl]pyridin-2-yl}-3-(trifluoromethyl)benzamide
OpenEye OEToolkits1.7.2N-[4-[(7S)-4-oxidanylidenespiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl]pyridin-2-yl]-3-(trifluoromethyl)benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1cccc(c1)C(=O)Nc2nccc(c2)c5nc3c(C(=O)NCC34CNCCC4)c5
InChIInChI1.03InChI=1S/C24H22F3N5O2/c25-24(26,27)16-4-1-3-15(9-16)21(33)32-19-10-14(5-8-29-19)18-11-17-20(31-18)23(13-30-22(17)34)6-2-7-28-12-23/h1,3-5,8-11,28,31H,2,6-7,12-13H2,(H,30,34)(H,29,32,33)/t23-/m0/s1
InChIKeyInChI1.03FEVPBNYNYKIJAR-QHCPKHFHSA-N
SMILES_CANONICALCACTVS3.370FC(F)(F)c1cccc(c1)C(=O)Nc2cc(ccn2)c3[nH]c4c(c3)C(=O)NC[C@@]45CCCNC5
SMILESCACTVS3.370FC(F)(F)c1cccc(c1)C(=O)Nc2cc(ccn2)c3[nH]c4c(c3)C(=O)NC[C]45CCCNC5
SMILES_CANONICALOpenEye OEToolkits1.7.2c1cc(cc(c1)C(F)(F)F)C(=O)Nc2cc(ccn2)c3cc4c([nH]3)[C@]5(CCCNC5)CNC4=O
SMILESOpenEye OEToolkits1.7.2c1cc(cc(c1)C(F)(F)F)C(=O)Nc2cc(ccn2)c3cc4c([nH]3)C5(CCCNC5)CNC4=O

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PDB entries from 2024-03-27

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