1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-[methyl(oxetan-3-yl)amino]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]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]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one;3,3,3-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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]butan-1-one

C138H175F15N50O12 — CID 158236471

IUPAC1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-[methyl(oxetan-3-yl)amino]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]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]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one;3,3,3-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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]butan-1-one
SMILESCN(C1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1)C1COC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CC5C(F)(F)F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)CC(F)(F)F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1.O=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)CCC(F)(F)F)cccn3n2)cn1)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/2C30H39F3N10O3.C27H33F3N10O2.C26H33F3N10O2.C25H31F3N10O2/c1-38(24-18-46-19-24)21-7-11-39(12-8-21)27(45)17-41-14-20(13-34-41)35-29-36-28-25(3-2-10-42(28)37-29)40-15-22-4-5-23(16-40)43(22)26(44)6-9-30(31,32)33;31-30(32,33)8-5-26(44)43-23-3-4-24(43)19-40(18-23)25-2-1-9-42-28(25)36-29(37-42)35-21-16-34-41(17-21)20-27(45)39-12-10-38(11-13-39)22-6-14-46-15-7-22;1-35-7-9-36(10-8-35)23(41)16-38-13-17(12-31-38)32-26-33-24-22(3-2-6-39(24)34-26)37-14-18-4-5-19(15-37)40(18)25(42)20-11-21(20)27(28,29)30;1-34-9-11-35(12-10-34)23(41)17-37-14-18(13-30-37)31-25-32-24-21(3-2-8-38(24)33-25)36-15-19-4-5-20(16-36)39(19)22(40)6-7-26(27,28)29;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)35-14-18-4-5-19(15-35)38(18)21(39)11-25(26,27)28/h2-3,10,13-14,21-24H,4-9,11-12,15-19H2,1H3,(H,35,37);1-2,9,16-17,22-24H,3-8,10-15,18-20H2,(H,35,37);2-3,6,12-13,18-21H,4-5,7-11,14-16H2,1H3,(H,32,34);2-3,8,13-14,19-20H,4-7,9-12,15-17H2,1H3,(H,31,33);2-3,6,12-13,18-19H,4-5,7-11,14-16H2,1H3,(H,30,32)
InChIKeyGFAFTNHBFMFKIW-UHFFFAOYSA-N
MW3011.23 g/mol
LogP10.39
Rot. Bonds36

About 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-[methyl(oxetan-3-yl)amino]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]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]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one;3,3,3-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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]butan-1-one

1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-[methyl(oxetan-3-yl)amino]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]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]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one;3,3,3-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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]butan-1-one (PubChem CID 158236471) has the molecular formula C138H175F15N50O12 and a molecular weight of 3011.23 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-[methyl(oxetan-3-yl)amino]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]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]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one;3,3,3-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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]butan-1-one.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-[methyl(oxetan-3-yl)amino]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]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]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one;3,3,3-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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]butan-1-one
PubChem CID158236471
Molecular FormulaC138H175F15N50O12
Molecular Weight3011.23 g/mol
Exact Mass3009.44
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-[methyl(oxetan-3-yl)amino]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]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]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one;3,3,3-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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]butan-1-one
SMILESCN(C1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1)C1COC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CC5C(F)(F)F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)CC(F)(F)F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1.O=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)CCC(F)(F)F)cccn3n2)cn1)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/2C30H39F3N10O3.C27H33F3N10O2.C26H33F3N10O2.C25H31F3N10O2/c1-38(24-18-46-19-24)21-7-11-39(12-8-21)27(45)17-41-14-20(13-34-41)35-29-36-28-25(3-2-10-42(28)37-29)40-15-22-4-5-23(16-40)43(22)26(44)6-9-30(31,32)33;31-30(32,33)8-5-26(44)43-23-3-4-24(43)19-40(18-23)25-2-1-9-42-28(25)36-29(37-42)35-21-16-34-41(17-21)20-27(45)39-12-10-38(11-13-39)22-6-14-46-15-7-22;1-35-7-9-36(10-8-35)23(41)16-38-13-17(12-31-38)32-26-33-24-22(3-2-6-39(24)34-26)37-14-18-4-5-19(15-37)40(18)25(42)20-11-21(20)27(28,29)30;1-34-9-11-35(12-10-34)23(41)17-37-14-18(13-30-37)31-25-32-24-21(3-2-8-38(24)33-25)36-15-19-4-5-20(16-36)39(19)22(40)6-7-26(27,28)29;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)35-14-18-4-5-19(15-35)38(18)21(39)11-25(26,27)28/h2-3,10,13-14,21-24H,4-9,11-12,15-19H2,1H3,(H,35,37);1-2,9,16-17,22-24H,3-8,10-15,18-20H2,(H,35,37);2-3,6,12-13,18-21H,4-5,7-11,14-16H2,1H3,(H,32,34);2-3,8,13-14,19-20H,4-7,9-12,15-17H2,1H3,(H,31,33);2-3,6,12-13,18-19H,4-5,7-11,14-16H2,1H3,(H,30,32)
InChIKeyGFAFTNHBFMFKIW-UHFFFAOYSA-N
XLogP10.39
TPSA554.16 Ų
H-Bond Donors5
H-Bond Acceptors52
Rotatable Bonds36
Heavy Atoms215
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003011.23
LogP ≤ 510.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1052

Analyze 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-[methyl(oxetan-3-yl)amino]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]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]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one;3,3,3-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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]butan-1-one with MolForge

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Related Compounds

US10189836, Example 62
CID 129246862
US10189836, Example 10
CID 129269528
US10189836, Example 79
CID 129269795
US10189836, Example 81
CID 129269797
US10189836, Example 121
CID 129269802
US10189836, Example 44
CID 129269855
US10189836, Example 39
CID 129269861
US10189836, Example 194
CID 129269887
US10189836, Example 16
CID 129270003
US10189836, Example 11
CID 129270028
US10189836, Example 14
CID 129270144
US10189836, Example 74
CID 135356517

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-[methyl(oxetan-3-yl)amino]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]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]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one;3,3,3-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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]butan-1-one?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-[methyl(oxetan-3-yl)amino]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]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]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one;3,3,3-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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]butan-1-one (CID 158236471) is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-[methyl(oxetan-3-yl)amino]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]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]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one;3,3,3-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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]butan-1-one.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-[methyl(oxetan-3-yl)amino]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]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]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one;3,3,3-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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]butan-1-one?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-[methyl(oxetan-3-yl)amino]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]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]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one;3,3,3-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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]butan-1-one is CN(C1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1)C1COC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CC5C(F)(F)F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)CC(F)(F)F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1.O=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)CCC(F)(F)F)cccn3n2)cn1)N1CCN(C2CCOCC2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-[methyl(oxetan-3-yl)amino]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]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]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one;3,3,3-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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]butan-1-one?
The InChIKey is GFAFTNHBFMFKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H39F3N10O3.C27H33F3N10O2.C26H33F3N10O2.C25H31F3N10O2/c1-38(24-18-46-19-24)21-7-11-39(12-8-21)27(45)17-41-14-20(13-34-41)35-29-36-28-25(3-2-10-42(28)37-29)40-15-22-4-5-23(16-40)43(22)26(44)6-9-30(31,32)33;31-30(32,33)8-5-26(44)43-23-3-4-24(43)19-40(18-23)25-2-1-9-42-28(25)36-29(37-42)35-21-16-34-41(17-21)20-27(45)39-12-10-38(11-13-39)22-6-14-46-15-7-22;1-35-7-9-36(10-8-35)23(41)16-38-13-17(12-31-38)32-26-33-24-22(3-2-6-39(24)34-26)37-14-18-4-5-19(15-37)40(18)25(42)20-11-21(20)27(28,29)30;1-34-9-11-35(12-10-34)23(41)17-37-14-18(13-30-37)31-25-32-24-21(3-2-8-38(24)33-25)36-15-19-4-5-20(16-36)39(19)22(40)6-7-26(27,28)29;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)35-14-18-4-5-19(15-35)38(18)21(39)11-25(26,27)28/h2-3,10,13-14,21-24H,4-9,11-12,15-19H2,1H3,(H,35,37);1-2,9,16-17,22-24H,3-8,10-15,18-20H2,(H,35,37);2-3,6,12-13,18-21H,4-5,7-11,14-16H2,1H3,(H,32,34);2-3,8,13-14,19-20H,4-7,9-12,15-17H2,1H3,(H,31,33);2-3,6,12-13,18-19H,4-5,7-11,14-16H2,1H3,(H,30,32).
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-[methyl(oxetan-3-yl)amino]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]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]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one;3,3,3-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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]butan-1-one?
1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-[methyl(oxetan-3-yl)amino]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]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]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one;3,3,3-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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]butan-1-one has a molecular weight of 3011.23 g/mol, XLogP of 10.39, 36 rotatable bonds, 5 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-[methyl(oxetan-3-yl)amino]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]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]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one;3,3,3-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]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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]butan-1-one is sourced from PubChem (CID 158236471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).