1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-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-azabicyclo[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]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butan-1-one;4,4,4-trifluoro-1-[5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]butan-1-one

C107H130F12N38O8 — CID 160501835

IUPAC1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-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-azabicyclo[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]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butan-1-one;4,4,4-trifluoro-1-[5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]butan-1-one
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(C5=CC6CCC(C5)N6C(=O)C5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(C5=CC6CCC(C5)N6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CC(C5)N6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC5CN6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C29H34F3N9O2.C27H32F3N9O2.C26H33F3N10O2.C25H31F3N10O2/c1-37-7-9-38(10-8-37)25(42)17-39-16-21(15-33-39)34-28-35-26-24(3-2-6-40(26)36-28)18-13-22-4-5-23(14-18)41(22)27(43)19-11-20(12-19)29(30,31)32;1-35-9-11-36(12-10-35)24(41)17-37-16-19(15-31-37)32-26-33-25-22(3-2-8-38(25)34-26)18-13-20-4-5-21(14-18)39(20)23(40)6-7-27(28,29)30;1-34-9-11-35(12-10-34)23(41)17-36-14-18(13-30-36)31-25-32-24-21(3-2-8-39(24)33-25)37-15-20-5-4-19(37)16-38(20)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)35-14-18-11-19(15-35)38(18)21(39)4-5-25(26,27)28/h2-3,6,13,15-16,19-20,22-23H,4-5,7-12,14,17H2,1H3,(H,34,36);2-3,8,13,15-16,20-21H,4-7,9-12,14,17H2,1H3,(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)
InChIKeyQRWQAXMXHQWXRL-UHFFFAOYSA-N
MW2304.45 g/mol
LogP9.65
Rot. Bonds27

About 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-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-azabicyclo[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]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butan-1-one;4,4,4-trifluoro-1-[5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]butan-1-one

1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-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-azabicyclo[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]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butan-1-one;4,4,4-trifluoro-1-[5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]butan-1-one (PubChem CID 160501835) has the molecular formula C107H130F12N38O8 and a molecular weight of 2304.45 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-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-azabicyclo[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]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butan-1-one;4,4,4-trifluoro-1-[5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-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-azabicyclo[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]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butan-1-one;4,4,4-trifluoro-1-[5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]butan-1-one
PubChem CID160501835
Molecular FormulaC107H130F12N38O8
Molecular Weight2304.45 g/mol
Exact Mass2303.07
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-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-azabicyclo[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]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butan-1-one;4,4,4-trifluoro-1-[5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]butan-1-one
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(C5=CC6CCC(C5)N6C(=O)C5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(C5=CC6CCC(C5)N6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CC(C5)N6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC5CN6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C29H34F3N9O2.C27H32F3N9O2.C26H33F3N10O2.C25H31F3N10O2/c1-37-7-9-38(10-8-37)25(42)17-39-16-21(15-33-39)34-28-35-26-24(3-2-6-40(26)36-28)18-13-22-4-5-23(14-18)41(22)27(43)19-11-20(12-19)29(30,31)32;1-35-9-11-36(12-10-35)24(41)17-37-16-19(15-31-37)32-26-33-25-22(3-2-8-38(25)34-26)18-13-20-4-5-21(14-18)39(20)23(40)6-7-27(28,29)30;1-34-9-11-35(12-10-34)23(41)17-36-14-18(13-30-36)31-25-32-24-21(3-2-8-39(24)33-25)37-15-20-5-4-19(37)16-38(20)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)35-14-18-11-19(15-35)38(18)21(39)4-5-25(26,27)28/h2-3,6,13,15-16,19-20,22-23H,4-5,7-12,14,17H2,1H3,(H,34,36);2-3,8,13,15-16,20-21H,4-7,9-12,14,17H2,1H3,(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)
InChIKeyQRWQAXMXHQWXRL-UHFFFAOYSA-N
XLogP9.65
TPSA422.08 Ų
H-Bond Donors4
H-Bond Acceptors38
Rotatable Bonds27
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002304.45
LogP ≤ 59.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1038

Analyze 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-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-azabicyclo[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]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butan-1-one;4,4,4-trifluoro-1-[5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]butan-1-one with MolForge

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Related Compounds

US10189836, Example 2
CID 129246860
US10189836, Example 13
CID 129247169
US10189836, Example 97
CID 129269431
US10189836, Example 59
CID 129269536
US10189836, Example 91
CID 129269556
1-(4-Methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl) cyclobutanecarbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a] pyridin-2-yl]amino]pyrazol-1-yl]ethanone
CID 129269790
US10189836, Example 66
CID 129269791
US10189836, Example 79
CID 129269795
US10189836, Example 81
CID 129269797
US10189836, Example 120
CID 129269804
US10189836, Example 181
CID 129269823
US10189836, Example 6
CID 129269998

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-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-azabicyclo[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]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butan-1-one;4,4,4-trifluoro-1-[5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]butan-1-one?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-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-azabicyclo[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]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butan-1-one;4,4,4-trifluoro-1-[5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]butan-1-one (CID 160501835) is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-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-azabicyclo[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]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butan-1-one;4,4,4-trifluoro-1-[5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]butan-1-one.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-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-azabicyclo[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]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butan-1-one;4,4,4-trifluoro-1-[5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]butan-1-one?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-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-azabicyclo[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]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butan-1-one;4,4,4-trifluoro-1-[5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]butan-1-one is CN1CCN(C(=O)Cn2cc(Nc3nc4c(C5=CC6CCC(C5)N6C(=O)C5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(C5=CC6CCC(C5)N6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CC(C5)N6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC5CN6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-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-azabicyclo[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]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butan-1-one;4,4,4-trifluoro-1-[5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]butan-1-one?
The InChIKey is QRWQAXMXHQWXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N9O2.C27H32F3N9O2.C26H33F3N10O2.C25H31F3N10O2/c1-37-7-9-38(10-8-37)25(42)17-39-16-21(15-33-39)34-28-35-26-24(3-2-6-40(26)36-28)18-13-22-4-5-23(14-18)41(22)27(43)19-11-20(12-19)29(30,31)32;1-35-9-11-36(12-10-35)24(41)17-37-16-19(15-31-37)32-26-33-25-22(3-2-8-38(25)34-26)18-13-20-4-5-21(14-18)39(20)23(40)6-7-27(28,29)30;1-34-9-11-35(12-10-34)23(41)17-36-14-18(13-30-36)31-25-32-24-21(3-2-8-39(24)33-25)37-15-20-5-4-19(37)16-38(20)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)35-14-18-11-19(15-35)38(18)21(39)4-5-25(26,27)28/h2-3,6,13,15-16,19-20,22-23H,4-5,7-12,14,17H2,1H3,(H,34,36);2-3,8,13,15-16,20-21H,4-7,9-12,14,17H2,1H3,(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-[3-(trifluoromethyl)cyclobutanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-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-azabicyclo[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]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butan-1-one;4,4,4-trifluoro-1-[5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]butan-1-one?
1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-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-azabicyclo[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]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butan-1-one;4,4,4-trifluoro-1-[5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]butan-1-one has a molecular weight of 2304.45 g/mol, XLogP of 9.65, 27 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-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-azabicyclo[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]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butan-1-one;4,4,4-trifluoro-1-[5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]butan-1-one is sourced from PubChem (CID 160501835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).