2-[4-[[8-[8-(3,3-difluorobicyclo[3.1.0]hexane-6-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;2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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-(thiane-4-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-(thiolane-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;4,4,4-trifluoro-1-[6-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]butan-1-one

C138H179F7N50O10S2 — CID 162126252

IUPAC2-[4-[[8-[8-(3,3-difluorobicyclo[3.1.0]hexane-6-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;2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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-(thiane-4-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-(thiolane-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;4,4,4-trifluoro-1-[6-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]butan-1-one
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C6CC5CN(C(=O)CCC(F)(F)F)C6)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5C6CC(F)(F)CC65)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CCC(F)(F)CC5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CCSC5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CCSCC5)cccn4n3)cn2)CC1
InChIInChI=1S/C29H36F2N10O2.C29H38F2N10O2.C28H38N10O2S.C27H36N10O2S.C25H31F3N10O2/c1-36-7-9-37(10-8-36)24(42)17-39-14-18(13-32-39)33-28-34-26-23(3-2-6-40(26)35-28)38-15-19-4-5-20(16-38)41(19)27(43)25-21-11-29(30,31)12-22(21)25;1-36-11-13-37(14-12-36)25(42)19-39-16-21(15-32-39)33-28-34-26-24(3-2-10-40(26)35-28)38-17-22-4-5-23(18-38)41(22)27(43)20-6-8-29(30,31)9-7-20;1-33-9-11-34(12-10-33)25(39)19-36-16-21(15-29-36)30-28-31-26-24(3-2-8-37(26)32-28)35-17-22-4-5-23(18-35)38(22)27(40)20-6-13-41-14-7-20;1-32-8-10-33(11-9-32)24(38)17-35-14-20(13-28-35)29-27-30-25-23(3-2-7-36(25)31-27)34-15-21-4-5-22(16-34)37(21)26(39)19-6-12-40-18-19;1-33-7-9-34(10-8-33)22(40)16-36-13-17(12-29-36)30-24-31-23-20(3-2-6-37(23)32-24)38-18-11-19(38)15-35(14-18)21(39)4-5-25(26,27)28/h2-3,6,13-14,19-22,25H,4-5,7-12,15-17H2,1H3,(H,33,35);2-3,10,15-16,20,22-23H,4-9,11-14,17-19H2,1H3,(H,33,35);2-3,8,15-16,20,22-23H,4-7,9-14,17-19H2,1H3,(H,30,32);2-3,7,13-14,19,21-22H,4-6,8-12,15-18H2,1H3,(H,29,31);2-3,6,12-13,18-19H,4-5,7-11,14-16H2,1H3,(H,30,32)
InChIKeyZIBJIZLTDZHISI-UHFFFAOYSA-N
MW2895.41 g/mol
LogP9.08
Rot. Bonds31

About 2-[4-[[8-[8-(3,3-difluorobicyclo[3.1.0]hexane-6-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;2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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-(thiane-4-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-(thiolane-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;4,4,4-trifluoro-1-[6-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]butan-1-one

2-[4-[[8-[8-(3,3-difluorobicyclo[3.1.0]hexane-6-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;2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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-(thiane-4-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-(thiolane-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;4,4,4-trifluoro-1-[6-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]butan-1-one (PubChem CID 162126252) has the molecular formula C138H179F7N50O10S2 and a molecular weight of 2895.41 g/mol. Its IUPAC name is 2-[4-[[8-[8-(3,3-difluorobicyclo[3.1.0]hexane-6-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;2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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-(thiane-4-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-(thiolane-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;4,4,4-trifluoro-1-[6-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]butan-1-one.

Molecular Properties

Compound Name2-[4-[[8-[8-(3,3-difluorobicyclo[3.1.0]hexane-6-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;2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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-(thiane-4-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-(thiolane-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;4,4,4-trifluoro-1-[6-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]butan-1-one
PubChem CID162126252
Molecular FormulaC138H179F7N50O10S2
Molecular Weight2895.41 g/mol
Exact Mass2893.44
IUPAC Name2-[4-[[8-[8-(3,3-difluorobicyclo[3.1.0]hexane-6-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;2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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-(thiane-4-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-(thiolane-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;4,4,4-trifluoro-1-[6-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]butan-1-one
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C6CC5CN(C(=O)CCC(F)(F)F)C6)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5C6CC(F)(F)CC65)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CCC(F)(F)CC5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CCSC5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CCSCC5)cccn4n3)cn2)CC1
InChIInChI=1S/C29H36F2N10O2.C29H38F2N10O2.C28H38N10O2S.C27H36N10O2S.C25H31F3N10O2/c1-36-7-9-37(10-8-36)24(42)17-39-14-18(13-32-39)33-28-34-26-23(3-2-6-40(26)35-28)38-15-19-4-5-20(16-38)41(19)27(43)25-21-11-29(30,31)12-22(21)25;1-36-11-13-37(14-12-36)25(42)19-39-16-21(15-32-39)33-28-34-26-24(3-2-10-40(26)35-28)38-17-22-4-5-23(18-38)41(22)27(43)20-6-8-29(30,31)9-7-20;1-33-9-11-34(12-10-33)25(39)19-36-16-21(15-29-36)30-28-31-26-24(3-2-8-37(26)32-28)35-17-22-4-5-23(18-35)38(22)27(40)20-6-13-41-14-7-20;1-32-8-10-33(11-9-32)24(38)17-35-14-20(13-28-35)29-27-30-25-23(3-2-7-36(25)31-27)34-15-21-4-5-22(16-34)37(21)26(39)19-6-12-40-18-19;1-33-7-9-34(10-8-33)22(40)16-36-13-17(12-29-36)30-24-31-23-20(3-2-6-37(23)32-24)38-18-11-19(38)15-35(14-18)21(39)4-5-25(26,27)28/h2-3,6,13-14,19-22,25H,4-5,7-12,15-17H2,1H3,(H,33,35);2-3,10,15-16,20,22-23H,4-9,11-14,17-19H2,1H3,(H,33,35);2-3,8,15-16,20,22-23H,4-7,9-14,17-19H2,1H3,(H,30,32);2-3,7,13-14,19,21-22H,4-6,8-12,15-18H2,1H3,(H,29,31);2-3,6,12-13,18-19H,4-5,7-11,14-16H2,1H3,(H,30,32)
InChIKeyZIBJIZLTDZHISI-UHFFFAOYSA-N
XLogP9.08
TPSA535.70 Ų
H-Bond Donors5
H-Bond Acceptors52
Rotatable Bonds31
Heavy Atoms207
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002895.41
LogP ≤ 59.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1052

Analyze 2-[4-[[8-[8-(3,3-difluorobicyclo[3.1.0]hexane-6-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;2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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-(thiane-4-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-(thiolane-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;4,4,4-trifluoro-1-[6-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[8-(3,3-difluorobicyclo[3.1.0]hexane-6-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;2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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-(thiane-4-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-(thiolane-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;4,4,4-trifluoro-1-[6-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]butan-1-one?
The IUPAC name of 2-[4-[[8-[8-(3,3-difluorobicyclo[3.1.0]hexane-6-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;2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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-(thiane-4-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-(thiolane-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;4,4,4-trifluoro-1-[6-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]butan-1-one (CID 162126252) is 2-[4-[[8-[8-(3,3-difluorobicyclo[3.1.0]hexane-6-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;2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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-(thiane-4-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-(thiolane-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;4,4,4-trifluoro-1-[6-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]butan-1-one.
What is the SMILES notation for 2-[4-[[8-[8-(3,3-difluorobicyclo[3.1.0]hexane-6-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;2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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-(thiane-4-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-(thiolane-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;4,4,4-trifluoro-1-[6-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]butan-1-one?
The canonical SMILES for 2-[4-[[8-[8-(3,3-difluorobicyclo[3.1.0]hexane-6-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;2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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-(thiane-4-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-(thiolane-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;4,4,4-trifluoro-1-[6-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]butan-1-one is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C6CC5CN(C(=O)CCC(F)(F)F)C6)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5C6CC(F)(F)CC65)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CCC(F)(F)CC5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CCSC5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CCSCC5)cccn4n3)cn2)CC1.
What is the InChIKey of 2-[4-[[8-[8-(3,3-difluorobicyclo[3.1.0]hexane-6-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;2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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-(thiane-4-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-(thiolane-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;4,4,4-trifluoro-1-[6-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]butan-1-one?
The InChIKey is ZIBJIZLTDZHISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N10O2.C29H38F2N10O2.C28H38N10O2S.C27H36N10O2S.C25H31F3N10O2/c1-36-7-9-37(10-8-36)24(42)17-39-14-18(13-32-39)33-28-34-26-23(3-2-6-40(26)35-28)38-15-19-4-5-20(16-38)41(19)27(43)25-21-11-29(30,31)12-22(21)25;1-36-11-13-37(14-12-36)25(42)19-39-16-21(15-32-39)33-28-34-26-24(3-2-10-40(26)35-28)38-17-22-4-5-23(18-38)41(22)27(43)20-6-8-29(30,31)9-7-20;1-33-9-11-34(12-10-33)25(39)19-36-16-21(15-29-36)30-28-31-26-24(3-2-8-37(26)32-28)35-17-22-4-5-23(18-35)38(22)27(40)20-6-13-41-14-7-20;1-32-8-10-33(11-9-32)24(38)17-35-14-20(13-28-35)29-27-30-25-23(3-2-7-36(25)31-27)34-15-21-4-5-22(16-34)37(21)26(39)19-6-12-40-18-19;1-33-7-9-34(10-8-33)22(40)16-36-13-17(12-29-36)30-24-31-23-20(3-2-6-37(23)32-24)38-18-11-19(38)15-35(14-18)21(39)4-5-25(26,27)28/h2-3,6,13-14,19-22,25H,4-5,7-12,15-17H2,1H3,(H,33,35);2-3,10,15-16,20,22-23H,4-9,11-14,17-19H2,1H3,(H,33,35);2-3,8,15-16,20,22-23H,4-7,9-14,17-19H2,1H3,(H,30,32);2-3,7,13-14,19,21-22H,4-6,8-12,15-18H2,1H3,(H,29,31);2-3,6,12-13,18-19H,4-5,7-11,14-16H2,1H3,(H,30,32).
What are the key properties of 2-[4-[[8-[8-(3,3-difluorobicyclo[3.1.0]hexane-6-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;2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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-(thiane-4-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-(thiolane-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;4,4,4-trifluoro-1-[6-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]butan-1-one?
2-[4-[[8-[8-(3,3-difluorobicyclo[3.1.0]hexane-6-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;2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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-(thiane-4-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-(thiolane-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;4,4,4-trifluoro-1-[6-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]butan-1-one has a molecular weight of 2895.41 g/mol, XLogP of 9.08, 31 rotatable bonds, 5 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[8-(3,3-difluorobicyclo[3.1.0]hexane-6-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;2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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-(thiane-4-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-(thiolane-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;4,4,4-trifluoro-1-[6-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]butan-1-one is sourced from PubChem (CID 162126252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).