About 2-[4-[[8-[8-(4,4-difluoropiperidine-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]-1-(4-methylpiperazin-1-yl)ethanone;N,N-dimethyl-3-[[(1S,5R)-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-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-(pyridin-4-ylmethoxy)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile
2-[4-[[8-[8-(4,4-difluoropiperidine-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]-1-(4-methylpiperazin-1-yl)ethanone;N,N-dimethyl-3-[[(1S,5R)-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-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-(pyridin-4-ylmethoxy)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile (PubChem CID 158930665) has the molecular formula C123H155F5N42O9
and a molecular weight of 2460.87 g/mol. Its IUPAC name is 2-[4-[[8-[8-(4,4-difluoropiperidine-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]-1-(4-methylpiperazin-1-yl)ethanone;N,N-dimethyl-3-[[(1S,5R)-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-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-(pyridin-4-ylmethoxy)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile.
Frequently Asked Questions
What is the IUPAC name of 2-[4-[[8-[8-(4,4-difluoropiperidine-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]-1-(4-methylpiperazin-1-yl)ethanone;N,N-dimethyl-3-[[(1S,5R)-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-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-(pyridin-4-ylmethoxy)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 2-[4-[[8-[8-(4,4-difluoropiperidine-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]-1-(4-methylpiperazin-1-yl)ethanone;N,N-dimethyl-3-[[(1S,5R)-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-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-(pyridin-4-ylmethoxy)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile (CID 158930665) is 2-[4-[[8-[8-(4,4-difluoropiperidine-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]-1-(4-methylpiperazin-1-yl)ethanone;N,N-dimethyl-3-[[(1S,5R)-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-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-(pyridin-4-ylmethoxy)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 2-[4-[[8-[8-(4,4-difluoropiperidine-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]-1-(4-methylpiperazin-1-yl)ethanone;N,N-dimethyl-3-[[(1S,5R)-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-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-(pyridin-4-ylmethoxy)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 2-[4-[[8-[8-(4,4-difluoropiperidine-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]-1-(4-methylpiperazin-1-yl)ethanone;N,N-dimethyl-3-[[(1S,5R)-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-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-(pyridin-4-ylmethoxy)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)N5CCC(F)(F)CC5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5cccc(C(=O)N(C)C)c5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5ccncc5)cccn4n3)cn2)CC1.N#CC1(CNC2CCN(C(=O)Cn3cc(Nc4nc5c(N6CC7CCC(C6)N7C(=O)C6CC(C(F)(F)F)C6)cccn5n4)cn3)CC2)CC1.
What is the InChIKey of 2-[4-[[8-[8-(4,4-difluoropiperidine-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]-1-(4-methylpiperazin-1-yl)ethanone;N,N-dimethyl-3-[[(1S,5R)-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-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-(pyridin-4-ylmethoxy)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile?
The InChIKey is JIZXKHNSRMFJMK-IHMQZCSBSA-N. The full InChI is InChI=1S/C33H40F3N11O2.C33H42N10O3.C29H36N10O2.C28H37F2N11O2/c34-33(35,36)22-12-21(13-22)30(49)47-25-3-4-26(47)17-44(16-25)27-2-1-9-46-29(27)41-31(42-46)40-24-14-39-45(15-24)18-28(48)43-10-5-23(6-11-43)38-20-32(19-37)7-8-32;1-38(2)32(45)24-7-4-6-23(16-24)22-46-30-25-9-10-26(30)19-41(18-25)28-8-5-11-43-31(28)36-33(37-43)35-27-17-34-42(20-27)21-29(44)40-14-12-39(3)13-15-40;1-35-11-13-36(14-12-35)26(40)19-38-18-24(15-31-38)32-29-33-28-25(3-2-10-39(28)34-29)37-16-22-4-5-23(17-37)27(22)41-20-21-6-8-30-9-7-21;1-35-11-13-36(14-12-35)24(42)19-39-16-20(15-31-39)32-26-33-25-23(3-2-8-40(25)34-26)38-17-21-4-5-22(18-38)41(21)27(43)37-9-6-28(29,30)7-10-37/h1-2,9,14-15,21-23,25-26,38H,3-8,10-13,16-18,20H2,(H,40,42);4-8,11,16-17,20,25-26,30H,9-10,12-15,18-19,21-22H2,1-3H3,(H,35,37);2-3,6-10,15,18,22-23,27H,4-5,11-14,16-17,19-20H2,1H3,(H,32,34);2-3,8,15-16,21-22H,4-7,9-14,17-19H2,1H3,(H,32,34)/t;25-,26+,30?;22-,23+,27?;.
What are the key properties of 2-[4-[[8-[8-(4,4-difluoropiperidine-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]-1-(4-methylpiperazin-1-yl)ethanone;N,N-dimethyl-3-[[(1S,5R)-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-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-(pyridin-4-ylmethoxy)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile?
2-[4-[[8-[8-(4,4-difluoropiperidine-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]-1-(4-methylpiperazin-1-yl)ethanone;N,N-dimethyl-3-[[(1S,5R)-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-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-(pyridin-4-ylmethoxy)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 2460.87 g/mol, XLogP of 10.12, 31 rotatable bonds, 5 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[8-(4,4-difluoropiperidine-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]-1-(4-methylpiperazin-1-yl)ethanone;N,N-dimethyl-3-[[(1S,5R)-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-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-(pyridin-4-ylmethoxy)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 158930665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).