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SummaryGeometryRelated PDB entries

A1CMW

Summary
Name:4-amino-1-methyl-N-[(1R)-1-(pyrimidin-2-yl)ethyl]-N-{[5-(trifluoromethyl)pyridin-2-yl]methyl}-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
Formula:C25 H21 F3 N8 O
Formal charge:0
Formula weight:506.482 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.524-amino-1-methyl-N-[(1R)-1-(pyrimidin-2-yl)ethyl]-N-{[5-(trifluoromethyl)pyridin-2-yl]methyl}-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
OpenEye OEToolkits3.1.0.04-azanyl-1-methyl-~{N}-[(1~{R})-1-pyrimidin-2-ylethyl]-~{N}-[[5-(trifluoromethyl)pyridin-2-yl]methyl]pyrazolo[4,3-c]quinoline-8-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52FC(F)(F)c1ccc(nc1)CN(C(C)c1ncccn1)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1
InChIInChI1.06InChI=1S/C25H21F3N8O/c1-14(23-30-8-3-9-31-23)36(13-17-6-5-16(11-32-17)25(26,27)28)24(37)15-4-7-20-18(10-15)21-19(22(29)34-20)12-33-35(21)2/h3-12,14H,13H2,1-2H3,(H2,29,34)/t14-/m1/s1
InChIKeyInChI1.06WIUIEGOKAZIGQY-CQSZACIVSA-N
SMILES_CANONICALCACTVS3.385C[C@@H](N(Cc1ccc(cn1)C(F)(F)F)C(=O)c2ccc3nc(N)c4cnn(C)c4c3c2)c5ncccn5
SMILESCACTVS3.385C[CH](N(Cc1ccc(cn1)C(F)(F)F)C(=O)c2ccc3nc(N)c4cnn(C)c4c3c2)c5ncccn5
SMILES_CANONICALOpenEye OEToolkits3.1.0.0C[C@H](c1ncccn1)N(Cc2ccc(cn2)C(F)(F)F)C(=O)c3ccc4c(c3)c5c(cnn5C)c(n4)N
SMILESOpenEye OEToolkits3.1.0.0CC(c1ncccn1)N(Cc2ccc(cn2)C(F)(F)F)C(=O)c3ccc4c(c3)c5c(cnn5C)c(n4)N

250359

PDB entries from 2026-03-11

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