About 2-[4-[[8-(8-cyclohexylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)piperidin-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]-4,4,4-trifluorobutan-1-one;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]octan-8-yl]sulfonyl]butanenitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
2-[4-[[8-(8-cyclohexylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)piperidin-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]-4,4,4-trifluorobutan-1-one;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]octan-8-yl]sulfonyl]butanenitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(4,4,4-trifluorobutylsulfonyl)-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 160811752) has the molecular formula C112H149F6N43O11S3
and a molecular weight of 2483.90 g/mol. Its IUPAC name is 2-[4-[[8-(8-cyclohexylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)piperidin-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]-4,4,4-trifluorobutan-1-one;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]octan-8-yl]sulfonyl]butanenitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(4,4,4-trifluorobutylsulfonyl)-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 2-[4-[[8-(8-cyclohexylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)piperidin-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]-4,4,4-trifluorobutan-1-one;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]octan-8-yl]sulfonyl]butanenitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(4,4,4-trifluorobutylsulfonyl)-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 2-[4-[[8-(8-cyclohexylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)piperidin-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]-4,4,4-trifluorobutan-1-one;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]octan-8-yl]sulfonyl]butanenitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(4,4,4-trifluorobutylsulfonyl)-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 160811752) is 2-[4-[[8-(8-cyclohexylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)piperidin-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]-4,4,4-trifluorobutan-1-one;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]octan-8-yl]sulfonyl]butanenitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(4,4,4-trifluorobutylsulfonyl)-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 2-[4-[[8-(8-cyclohexylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)piperidin-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]-4,4,4-trifluorobutan-1-one;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]octan-8-yl]sulfonyl]butanenitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(4,4,4-trifluorobutylsulfonyl)-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 2-[4-[[8-(8-cyclohexylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)piperidin-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]-4,4,4-trifluorobutan-1-one;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]octan-8-yl]sulfonyl]butanenitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(4,4,4-trifluorobutylsulfonyl)-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)N6S(=O)(=O)C5CCCCC5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)CCCC#N)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)CCCC(F)(F)F)cccn4n3)cn2)CC1.O=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)CCC(F)(F)F)cccn3n2)cn1)N1CCC(N2CCn3nccc3C2)CC1.
What is the InChIKey of 2-[4-[[8-(8-cyclohexylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)piperidin-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]-4,4,4-trifluorobutan-1-one;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]octan-8-yl]sulfonyl]butanenitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(4,4,4-trifluorobutylsulfonyl)-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 SEJQTOKBOIWQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N12O2.C28H40N10O3S.C26H35F3N10O3S.C26H35N11O3S/c33-32(34,35)9-5-28(48)47-25-3-4-26(47)20-43(19-25)27-2-1-11-46-30(27)39-31(40-46)38-22-16-37-44(17-22)21-29(49)41-12-7-23(8-13-41)42-14-15-45-24(18-42)6-10-36-45;1-33-12-14-34(15-13-33)26(39)20-36-17-21(16-29-36)30-28-31-27-25(8-5-11-37(27)32-28)35-18-22-9-10-23(19-35)38(22)42(40,41)24-6-3-2-4-7-24;1-34-9-11-35(12-10-34)23(40)18-37-15-19(14-30-37)31-25-32-24-22(4-2-8-38(24)33-25)36-16-20-5-6-21(17-36)39(20)43(41,42)13-3-7-26(27,28)29;1-32-10-12-33(13-11-32)24(38)19-35-16-20(15-28-35)29-26-30-25-23(5-4-9-36(25)31-26)34-17-21-6-7-22(18-34)37(21)41(39,40)14-3-2-8-27/h1-2,6,10-11,16-17,23,25-26H,3-5,7-9,12-15,18-21H2,(H,38,40);5,8,11,16-17,22-24H,2-4,6-7,9-10,12-15,18-20H2,1H3,(H,30,32);2,4,8,14-15,20-21H,3,5-7,9-13,16-18H2,1H3,(H,31,33);4-5,9,15-16,21-22H,2-3,6-7,10-14,17-19H2,1H3,(H,29,31).
What are the key properties of 2-[4-[[8-(8-cyclohexylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)piperidin-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]-4,4,4-trifluorobutan-1-one;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]octan-8-yl]sulfonyl]butanenitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
2-[4-[[8-(8-cyclohexylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)piperidin-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]-4,4,4-trifluorobutan-1-one;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]octan-8-yl]sulfonyl]butanenitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(4,4,4-trifluorobutylsulfonyl)-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 2483.90 g/mol, XLogP of 7.15, 33 rotatable bonds, 4 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-(8-cyclohexylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)piperidin-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]-4,4,4-trifluorobutan-1-one;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]octan-8-yl]sulfonyl]butanenitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(4,4,4-trifluorobutylsulfonyl)-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 160811752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).