2-[4-[[8-[8-(4-chlorophenyl)sulfonyl-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-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-(thietane-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(thietan-3-yl)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

C112H142ClF3N42O9S3 — CID 158912986

IUPAC2-[4-[[8-[8-(4-chlorophenyl)sulfonyl-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-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-(thietane-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(thietan-3-yl)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
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccc(Cl)cc5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCCC(C5)N6C(=O)C5CSC5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5cnn(C)c5)cccn4n3)cn2)CC1.O=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)N4CC(C(F)(F)F)C4)cccn3n2)cn1)N1CCN(C2CSC2)CC1
InChIInChI=1S/C29H36F3N11O2S.C28H33ClN10O3S.C28H37N11O2.C27H36N10O2S/c30-29(31,32)19-11-40(12-19)28(45)43-21-3-4-22(43)15-39(14-21)24-2-1-5-42-26(24)35-27(36-42)34-20-10-33-41(13-20)16-25(44)38-8-6-37(7-9-38)23-17-46-18-23;1-34-11-13-35(14-12-34)26(40)19-37-16-21(15-30-37)31-28-32-27-25(3-2-10-38(27)33-28)36-17-22-6-7-23(18-36)39(22)43(41,42)24-8-4-20(29)5-9-24;1-34-8-10-36(11-9-34)25(40)18-38-17-23(13-30-38)31-28-32-27-24(4-3-7-39(27)33-28)37-15-21-5-6-22(16-37)26(21)41-19-20-12-29-35(2)14-20;1-32-8-10-33(11-9-32)24(38)16-35-13-20(12-28-35)29-27-30-25-23(6-3-7-36(25)31-27)34-14-21-4-2-5-22(15-34)37(21)26(39)19-17-40-18-19/h1-2,5,10,13,19,21-23H,3-4,6-9,11-12,14-18H2,(H,34,36);2-5,8-10,15-16,22-23H,6-7,11-14,17-19H2,1H3,(H,31,33);3-4,7,12-14,17,21-22,26H,5-6,8-11,15-16,18-19H2,1-2H3,(H,31,33);3,6-7,12-13,19,21-22H,2,4-5,8-11,14-18H2,1H3,(H,29,31)/t;;21-,22+,26?;
InChIKeyJGWNNRUFRDZATH-JHACZXGZSA-N
MW2409.30 g/mol
LogP7.32
Rot. Bonds27

About 2-[4-[[8-[8-(4-chlorophenyl)sulfonyl-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-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-(thietane-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(thietan-3-yl)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

2-[4-[[8-[8-(4-chlorophenyl)sulfonyl-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-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-(thietane-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(thietan-3-yl)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 158912986) has the molecular formula C112H142ClF3N42O9S3 and a molecular weight of 2409.30 g/mol. Its IUPAC name is 2-[4-[[8-[8-(4-chlorophenyl)sulfonyl-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-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-(thietane-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(thietan-3-yl)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.

Molecular Properties

Compound Name2-[4-[[8-[8-(4-chlorophenyl)sulfonyl-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-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-(thietane-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(thietan-3-yl)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 CID158912986
Molecular FormulaC112H142ClF3N42O9S3
Molecular Weight2409.30 g/mol
Exact Mass2407.07
IUPAC Name2-[4-[[8-[8-(4-chlorophenyl)sulfonyl-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-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-(thietane-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(thietan-3-yl)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
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccc(Cl)cc5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCCC(C5)N6C(=O)C5CSC5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5cnn(C)c5)cccn4n3)cn2)CC1.O=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)N4CC(C(F)(F)F)C4)cccn3n2)cn1)N1CCN(C2CSC2)CC1
InChIInChI=1S/C29H36F3N11O2S.C28H33ClN10O3S.C28H37N11O2.C27H36N10O2S/c30-29(31,32)19-11-40(12-19)28(45)43-21-3-4-22(43)15-39(14-21)24-2-1-5-42-26(24)35-27(36-42)34-20-10-33-41(13-20)16-25(44)38-8-6-37(7-9-38)23-17-46-18-23;1-34-11-13-35(14-12-34)26(40)19-37-16-21(15-30-37)31-28-32-27-25(3-2-10-38(27)33-28)36-17-22-6-7-23(18-36)39(22)43(41,42)24-8-4-20(29)5-9-24;1-34-8-10-36(11-9-34)25(40)18-38-17-23(13-30-38)31-28-32-27-24(4-3-7-39(27)33-28)37-15-21-5-6-22(16-37)26(21)41-19-20-12-29-35(2)14-20;1-32-8-10-33(11-9-32)24(38)16-35-13-20(12-28-35)29-27-30-25-23(6-3-7-36(25)31-27)34-14-21-4-2-5-22(15-34)37(21)26(39)19-17-40-18-19/h1-2,5,10,13,19,21-23H,3-4,6-9,11-12,14-18H2,(H,34,36);2-5,8-10,15-16,22-23H,6-7,11-14,17-19H2,1H3,(H,31,33);3-4,7,12-14,17,21-22,26H,5-6,8-11,15-16,18-19H2,1-2H3,(H,31,33);3,6-7,12-13,19,21-22H,2,4-5,8-11,14-18H2,1H3,(H,29,31)/t;;21-,22+,26?;
InChIKeyJGWNNRUFRDZATH-JHACZXGZSA-N
XLogP7.32
TPSA455.61 Ų
H-Bond Donors4
H-Bond Acceptors45
Rotatable Bonds27
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002409.30
LogP ≤ 57.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1045

Analyze 2-[4-[[8-[8-(4-chlorophenyl)sulfonyl-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-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-(thietane-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(thietan-3-yl)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 with MolForge

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Related Compounds

1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-phenylmethoxy-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(thietane-3-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;1-(4-methylpiperazin-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;4,4,4-trifluoro-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one
CID 157670407
2-[4-[[8-[8-(4-Chloro-2-fluorophenyl)sulfonyl-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;2-[4-[[8-[8-(4-fluorophenyl)sulfonyl-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-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[4-(trifluoromethyl)phenyl]sulfonyl-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 159846621
1-[3-[2-[[1-[2-(4-cyclobutylpiperazin-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;2-[4-[[8-[8-(2-fluorophenyl)sulfonyl-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-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[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]octan-8-yl]sulfonyl]benzonitrile
CID 161344668
CID 161355356
CID 161355356

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[8-(4-chlorophenyl)sulfonyl-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-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-(thietane-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(thietan-3-yl)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 2-[4-[[8-[8-(4-chlorophenyl)sulfonyl-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-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-(thietane-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(thietan-3-yl)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 158912986) is 2-[4-[[8-[8-(4-chlorophenyl)sulfonyl-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-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-(thietane-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(thietan-3-yl)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 2-[4-[[8-[8-(4-chlorophenyl)sulfonyl-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-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-(thietane-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(thietan-3-yl)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 2-[4-[[8-[8-(4-chlorophenyl)sulfonyl-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-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-(thietane-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(thietan-3-yl)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)N6S(=O)(=O)c5ccc(Cl)cc5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCCC(C5)N6C(=O)C5CSC5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5cnn(C)c5)cccn4n3)cn2)CC1.O=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)N4CC(C(F)(F)F)C4)cccn3n2)cn1)N1CCN(C2CSC2)CC1.
What is the InChIKey of 2-[4-[[8-[8-(4-chlorophenyl)sulfonyl-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-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-(thietane-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(thietan-3-yl)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 JGWNNRUFRDZATH-JHACZXGZSA-N. The full InChI is InChI=1S/C29H36F3N11O2S.C28H33ClN10O3S.C28H37N11O2.C27H36N10O2S/c30-29(31,32)19-11-40(12-19)28(45)43-21-3-4-22(43)15-39(14-21)24-2-1-5-42-26(24)35-27(36-42)34-20-10-33-41(13-20)16-25(44)38-8-6-37(7-9-38)23-17-46-18-23;1-34-11-13-35(14-12-34)26(40)19-37-16-21(15-30-37)31-28-32-27-25(3-2-10-38(27)33-28)36-17-22-6-7-23(18-36)39(22)43(41,42)24-8-4-20(29)5-9-24;1-34-8-10-36(11-9-34)25(40)18-38-17-23(13-30-38)31-28-32-27-24(4-3-7-39(27)33-28)37-15-21-5-6-22(16-37)26(21)41-19-20-12-29-35(2)14-20;1-32-8-10-33(11-9-32)24(38)16-35-13-20(12-28-35)29-27-30-25-23(6-3-7-36(25)31-27)34-14-21-4-2-5-22(15-34)37(21)26(39)19-17-40-18-19/h1-2,5,10,13,19,21-23H,3-4,6-9,11-12,14-18H2,(H,34,36);2-5,8-10,15-16,22-23H,6-7,11-14,17-19H2,1H3,(H,31,33);3-4,7,12-14,17,21-22,26H,5-6,8-11,15-16,18-19H2,1-2H3,(H,31,33);3,6-7,12-13,19,21-22H,2,4-5,8-11,14-18H2,1H3,(H,29,31)/t;;21-,22+,26?;.
What are the key properties of 2-[4-[[8-[8-(4-chlorophenyl)sulfonyl-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-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-(thietane-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(thietan-3-yl)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?
2-[4-[[8-[8-(4-chlorophenyl)sulfonyl-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-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-(thietane-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(thietan-3-yl)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 2409.30 g/mol, XLogP of 7.32, 27 rotatable bonds, 4 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[8-(4-chlorophenyl)sulfonyl-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-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-(thietane-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(thietan-3-yl)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 158912986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).