About 4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]acetonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]acetonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (PubChem CID 159173694) has the molecular formula C113H137F6N43O10S3
and a molecular weight of 2467.82 g/mol. Its IUPAC name is 4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]acetonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone.
Frequently Asked Questions
What is the IUPAC name of 4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]acetonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The IUPAC name of 4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]acetonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (CID 159173694) is 4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]acetonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone.
What is the SMILES notation for 4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]acetonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The canonical SMILES for 4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]acetonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)c5ccc(C#N)cc5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)CC#N)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)Cc5ccc(C(F)(F)F)cc5)cccn4n3)cn2)CC1.CSCCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)N5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1.
What is the InChIKey of 4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]acetonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The InChIKey is KLZXLMQXNCLYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N10O3S.C30H33N11O2.C29H38F3N11O2S.C24H31N11O3S/c1-38-11-13-39(14-12-38)27(44)19-41-16-23(15-34-41)35-29-36-28-26(3-2-10-42(28)37-29)40-17-24-8-9-25(18-40)43(24)47(45,46)20-21-4-6-22(7-5-21)30(31,32)33;1-36-11-13-37(14-12-36)27(42)20-39-17-23(16-32-39)33-30-34-28-26(3-2-10-40(28)35-30)38-18-24-8-9-25(19-38)41(24)29(43)22-6-4-21(15-31)5-7-22;1-46-12-11-37-7-9-38(10-8-37)25(44)19-41-16-21(13-33-41)34-27-35-26-24(3-2-6-42(26)36-27)39-17-22-4-5-23(18-39)43(22)28(45)40-14-20(15-40)29(30,31)32;1-30-8-10-31(11-9-30)22(36)17-33-14-18(13-26-33)27-24-28-23-21(3-2-7-34(23)29-24)32-15-19-4-5-20(16-32)35(19)39(37,38)12-6-25/h2-7,10,15-16,24-25H,8-9,11-14,17-20H2,1H3,(H,35,37);2-7,10,16-17,24-25H,8-9,11-14,18-20H2,1H3,(H,33,35);2-3,6,13,16,20,22-23H,4-5,7-12,14-15,17-19H2,1H3,(H,34,36);2-3,7,13-14,19-20H,4-5,8-12,15-17H2,1H3,(H,27,29).
What are the key properties of 4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]acetonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]acetonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone has a molecular weight of 2467.82 g/mol, XLogP of 6.85, 29 rotatable bonds, 4 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]acetonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone is sourced from PubChem (CID 159173694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).