1I9

3-[4-(5-chloropyridin-3-yl)-2-[(R)-cyclopropyl(ethoxy)methyl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one

Created: 2021-06-22
Last modified:  2021-11-10

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count2
Bond Count76
Aromatic Bond Count16
2D diagram of 1I9
Toggle HydrogenToggle Labels

Chemical Component Summary

Name3-[4-(5-chloropyridin-3-yl)-2-[(R)-cyclopropyl(ethoxy)methyl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
Systematic Name (OpenEye OEToolkits)3-[4-(5-chloranylpyridin-3-yl)-2-[(~{R})-cyclopropyl(ethoxy)methyl]-3-[(1~{R})-1-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4~{H}-1,2,4-oxadiazol-5-one
FormulaC28 H33 Cl N6 O3
Molecular Weight537.053
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CC1CCC(CC1)C(C)n1c2c(nc(cc2nc1C(OCC)C1CC1)C=1NC(=O)ON=1)c1cc(Cl)cnc1
SMILESCACTVS3.385CCO[CH](C1CC1)c2nc3cc(nc(c4cncc(Cl)c4)c3n2[CH](C)[CH]5CC[CH](C)CC5)C6=NOC(=O)N6
SMILESOpenEye OEToolkits2.0.7CCOC(c1nc2cc(nc(c2n1C(C)C3CCC(CC3)C)c4cc(cnc4)Cl)C5=NOC(=O)N5)C6CC6
Canonical SMILESCACTVS3.385 CCO[C@H](C1CC1)c2nc3cc(nc(c4cncc(Cl)c4)c3n2[C@H](C)[C@H]5CC[C@H](C)CC5)C6=NOC(=O)N6
Canonical SMILESOpenEye OEToolkits2.0.7 CCO[C@@H](c1nc2cc(nc(c2n1[C@H](C)C3CCC(CC3)C)c4cc(cnc4)Cl)C5=NOC(=O)N5)C6CC6
InChIInChI1.03 InChI=1S/C28H33ClN6O3/c1-4-37-25(18-9-10-18)27-32-21-12-22(26-33-28(36)38-34-26)31-23(19-11-20(29)14-30-13-19)24(21)35(27)16(3)17-7-5-15(2)6-8-17/h11-18,25H,4-10H2,1-3H3,(H,33,34,36)/t15-,16-,17-,25-/m1/s1
InChIKeyInChI1.03 PJGMHURMTNPVFZ-TYPDQXGPSA-N