2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-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;4,4,4-trifluoro-1-[8-[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-3-yl]butan-1-one
C134H163ClF12N48O9 — CID 159616046
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-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;4,4,4-trifluoro-1-[8-[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-3-yl]butan-1-one
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(C5=CC6CCC(C5)N6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(C5=CC6CCC(C5)N6Cc5ccc(Cl)cc5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C6CCC5CN(C(=O)CCC(F)(F)F)C6)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/C30H34ClN9O.C27H32F3N9O2.2C26H33F3N10O2.C25H31F3N10O2/c1-36-11-13-37(14-12-36)28(41)20-38-19-24(17-32-38)33-30-34-29-27(3-2-10-40(29)35-30)22-15-25-8-9-26(16-22)39(25)18-21-4-6-23(31)7-5-21;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;1-34-9-11-35(12-10-34)23(41)17-37-14-18(13-30-37)31-25-32-24-21(3-2-8-38(24)33-25)39-19-4-5-20(39)16-36(15-19)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)35-14-18-11-19(15-35)38(18)21(39)4-5-25(26,27)28/h2-7,10,15,17,19,25-26H,8-9,11-14,16,18,20H2,1H3,(H,33,35);2-3,8,13,15-16,20-21H,4-7,9-12,14,17H2,1H3,(H,32,34);2*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)
InChIKeyMNHLFFQGYMJLOY-UHFFFAOYSA-N
MW2853.53 g/mol
LogP12.36
Rot. Bonds35
About 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-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;4,4,4-trifluoro-1-[8-[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-3-yl]butan-1-one
2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-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;4,4,4-trifluoro-1-[8-[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-3-yl]butan-1-one (PubChem CID 159616046) has the molecular formula C134H163ClF12N48O9 and a molecular weight of 2853.53 g/mol. Its IUPAC name is 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-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;4,4,4-trifluoro-1-[8-[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-3-yl]butan-1-one.
Molecular Properties
| Compound Name | 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-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;4,4,4-trifluoro-1-[8-[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-3-yl]butan-1-one |
|---|---|
| PubChem CID | 159616046 |
| Molecular Formula | C134H163ClF12N48O9 |
| Molecular Weight | 2853.53 g/mol |
| Exact Mass | 2851.33 |
| IUPAC Name | 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-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;4,4,4-trifluoro-1-[8-[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-3-yl]butan-1-one |
| SMILES | CN1CCN(C(=O)Cn2cc(Nc3nc4c(C5=CC6CCC(C5)N6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(C5=CC6CCC(C5)N6Cc5ccc(Cl)cc5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C6CCC5CN(C(=O)CCC(F)(F)F)C6)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 |
| InChI | InChI=1S/C30H34ClN9O.C27H32F3N9O2.2C26H33F3N10O2.C25H31F3N10O2/c1-36-11-13-37(14-12-36)28(41)20-38-19-24(17-32-38)33-30-34-29-27(3-2-10-40(29)35-30)22-15-25-8-9-26(16-22)39(25)18-21-4-6-23(31)7-5-21;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;1-34-9-11-35(12-10-34)23(41)17-37-14-18(13-30-37)31-25-32-24-21(3-2-8-38(24)33-25)39-19-4-5-20(39)16-36(15-19)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)35-14-18-11-19(15-35)38(18)21(39)4-5-25(26,27)28/h2-7,10,15,17,19,25-26H,8-9,11-14,16,18,20H2,1H3,(H,33,35);2-3,8,13,15-16,20-21H,4-7,9-12,14,17H2,1H3,(H,32,34);2*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) |
| InChIKey | MNHLFFQGYMJLOY-UHFFFAOYSA-N |
| XLogP | 12.36 |
| TPSA | 512.15 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 204 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2853.53 |
| LogP ≤ 5 | 12.36 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 48 |
Frequently Asked Questions
What is the IUPAC name of 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-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;4,4,4-trifluoro-1-[8-[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-3-yl]butan-1-one?
The IUPAC name of 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-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;4,4,4-trifluoro-1-[8-[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-3-yl]butan-1-one (CID 159616046) is 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-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;4,4,4-trifluoro-1-[8-[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-3-yl]butan-1-one.
What is the SMILES notation for 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-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;4,4,4-trifluoro-1-[8-[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-3-yl]butan-1-one?
The canonical SMILES for 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-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;4,4,4-trifluoro-1-[8-[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-3-yl]butan-1-one is CN1CCN(C(=O)Cn2cc(Nc3nc4c(C5=CC6CCC(C5)N6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(C5=CC6CCC(C5)N6Cc5ccc(Cl)cc5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C6CCC5CN(C(=O)CCC(F)(F)F)C6)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 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-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;4,4,4-trifluoro-1-[8-[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-3-yl]butan-1-one?
The InChIKey is MNHLFFQGYMJLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN9O.C27H32F3N9O2.2C26H33F3N10O2.C25H31F3N10O2/c1-36-11-13-37(14-12-36)28(41)20-38-19-24(17-32-38)33-30-34-29-27(3-2-10-40(29)35-30)22-15-25-8-9-26(16-22)39(25)18-21-4-6-23(31)7-5-21;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;1-34-9-11-35(12-10-34)23(41)17-37-14-18(13-30-37)31-25-32-24-21(3-2-8-38(24)33-25)39-19-4-5-20(39)16-36(15-19)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)35-14-18-11-19(15-35)38(18)21(39)4-5-25(26,27)28/h2-7,10,15,17,19,25-26H,8-9,11-14,16,18,20H2,1H3,(H,33,35);2-3,8,13,15-16,20-21H,4-7,9-12,14,17H2,1H3,(H,32,34);2*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 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-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;4,4,4-trifluoro-1-[8-[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-3-yl]butan-1-one?
2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-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;4,4,4-trifluoro-1-[8-[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-3-yl]butan-1-one has a molecular weight of 2853.53 g/mol, XLogP of 12.36, 35 rotatable bonds, 5 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-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;4,4,4-trifluoro-1-[8-[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-3-yl]butan-1-one is sourced from PubChem (CID 159616046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159616046 — identifiers, structure, computed properties (public domain)
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