2-[4-[[8-[8-[3-methoxy-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]-1-(4-methylpiperazin-1-yl)ethanone;2-[[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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
C112H137F9N42O10S2 — CID 157399914
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4-[[8-[8-[3-methoxy-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]-1-(4-methylpiperazin-1-yl)ethanone;2-[[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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[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)c5ccccc5C#N)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccccc5C(F)(F)F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6NCCC(F)(F)F)cccn4n3)cn2)CC1.COC1(C(F)(F)F)CN(C(=O)N2C3CCC2CN(c2cccn4nc(Nc5cnn(CC(=O)N6CCN(C)CC6)c5)nc24)C3)C1
InChIInChI=1S/C29H33F3N10O3S.C29H33N11O3S.C28H36F3N11O3.C26H35F3N10O/c1-37-11-13-38(14-12-37)26(43)19-40-16-20(15-33-40)34-28-35-27-24(6-4-10-41(27)36-28)39-17-21-8-9-22(18-39)42(21)46(44,45)25-7-3-2-5-23(25)29(30,31)32;1-35-11-13-36(14-12-35)27(41)20-38-17-22(16-31-38)32-29-33-28-25(6-4-10-39(28)34-29)37-18-23-8-9-24(19-37)40(23)44(42,43)26-7-3-2-5-21(26)15-30;1-36-8-10-37(11-9-36)23(43)16-40-13-19(12-32-40)33-25-34-24-22(4-3-7-41(24)35-25)38-14-20-5-6-21(15-38)42(20)26(44)39-17-27(18-39,45-2)28(29,30)31;1-35-9-11-36(12-10-35)22(40)17-38-16-20(13-31-38)32-25-33-24-21(3-2-8-39(24)34-25)37-14-18-4-5-19(15-37)23(18)30-7-6-26(27,28)29/h2-7,10,15-16,21-22H,8-9,11-14,17-19H2,1H3,(H,34,36);2-7,10,16-17,23-24H,8-9,11-14,18-20H2,1H3,(H,32,34);3-4,7,12-13,20-21H,5-6,8-11,14-18H2,1-2H3,(H,33,35);2-3,8,13,16,18-19,23,30H,4-7,9-12,14-15,17H2,1H3,(H,32,34)/t;;;18-,19+,23?
InChIKeyBNAIPXHHSPLYAO-WRPZYTEESA-N
MW2466.73 g/mol
LogP7.54
Rot. Bonds28
About 2-[4-[[8-[8-[3-methoxy-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]-1-(4-methylpiperazin-1-yl)ethanone;2-[[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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[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-[3-methoxy-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]-1-(4-methylpiperazin-1-yl)ethanone;2-[[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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (PubChem CID 157399914) has the molecular formula C112H137F9N42O10S2 and a molecular weight of 2466.73 g/mol. Its IUPAC name is 2-[4-[[8-[8-[3-methoxy-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]-1-(4-methylpiperazin-1-yl)ethanone;2-[[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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone.
Molecular Properties
| Compound Name | 2-[4-[[8-[8-[3-methoxy-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]-1-(4-methylpiperazin-1-yl)ethanone;2-[[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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone |
|---|---|
| PubChem CID | 157399914 |
| Molecular Formula | C112H137F9N42O10S2 |
| Molecular Weight | 2466.73 g/mol |
| Exact Mass | 2465.08 |
| IUPAC Name | 2-[4-[[8-[8-[3-methoxy-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]-1-(4-methylpiperazin-1-yl)ethanone;2-[[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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone |
| SMILES | CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccccc5C#N)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccccc5C(F)(F)F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6NCCC(F)(F)F)cccn4n3)cn2)CC1.COC1(C(F)(F)F)CN(C(=O)N2C3CCC2CN(c2cccn4nc(Nc5cnn(CC(=O)N6CCN(C)CC6)c5)nc24)C3)C1 |
| InChI | InChI=1S/C29H33F3N10O3S.C29H33N11O3S.C28H36F3N11O3.C26H35F3N10O/c1-37-11-13-38(14-12-37)26(43)19-40-16-20(15-33-40)34-28-35-27-24(6-4-10-41(27)36-28)39-17-21-8-9-22(18-39)42(21)46(44,45)25-7-3-2-5-23(25)29(30,31)32;1-35-11-13-36(14-12-35)27(41)20-38-17-22(16-31-38)32-29-33-28-25(6-4-10-39(28)34-29)37-18-23-8-9-24(19-37)40(23)44(42,43)26-7-3-2-5-21(26)15-30;1-36-8-10-37(11-9-36)23(43)16-40-13-19(12-32-40)33-25-34-24-22(4-3-7-41(24)35-25)38-14-20-5-6-21(15-38)42(20)26(44)39-17-27(18-39,45-2)28(29,30)31;1-35-9-11-36(12-10-35)22(40)17-38-16-20(13-31-38)32-25-33-24-21(3-2-8-39(24)34-25)37-14-18-4-5-19(15-37)23(18)30-7-6-26(27,28)29/h2-7,10,15-16,21-22H,8-9,11-14,17-19H2,1H3,(H,34,36);2-7,10,16-17,23-24H,8-9,11-14,18-20H2,1H3,(H,32,34);3-4,7,12-13,20-21H,5-6,8-11,14-18H2,1-2H3,(H,33,35);2-3,8,13,16,18-19,23,30H,4-7,9-12,14-15,17H2,1H3,(H,32,34)/t;;;18-,19+,23? |
| InChIKey | BNAIPXHHSPLYAO-WRPZYTEESA-N |
| XLogP | 7.54 |
| TPSA | 490.68 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 175 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2466.73 |
| LogP ≤ 5 | 7.54 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 44 |
Frequently Asked Questions
What is the IUPAC name of 2-[4-[[8-[8-[3-methoxy-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]-1-(4-methylpiperazin-1-yl)ethanone;2-[[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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[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-[3-methoxy-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]-1-(4-methylpiperazin-1-yl)ethanone;2-[[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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (CID 157399914) is 2-[4-[[8-[8-[3-methoxy-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]-1-(4-methylpiperazin-1-yl)ethanone;2-[[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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[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-[3-methoxy-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]-1-(4-methylpiperazin-1-yl)ethanone;2-[[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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[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-[3-methoxy-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]-1-(4-methylpiperazin-1-yl)ethanone;2-[[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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[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)c5ccccc5C#N)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccccc5C(F)(F)F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6NCCC(F)(F)F)cccn4n3)cn2)CC1.COC1(C(F)(F)F)CN(C(=O)N2C3CCC2CN(c2cccn4nc(Nc5cnn(CC(=O)N6CCN(C)CC6)c5)nc24)C3)C1.
What is the InChIKey of 2-[4-[[8-[8-[3-methoxy-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]-1-(4-methylpiperazin-1-yl)ethanone;2-[[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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The InChIKey is BNAIPXHHSPLYAO-WRPZYTEESA-N. The full InChI is InChI=1S/C29H33F3N10O3S.C29H33N11O3S.C28H36F3N11O3.C26H35F3N10O/c1-37-11-13-38(14-12-37)26(43)19-40-16-20(15-33-40)34-28-35-27-24(6-4-10-41(27)36-28)39-17-21-8-9-22(18-39)42(21)46(44,45)25-7-3-2-5-23(25)29(30,31)32;1-35-11-13-36(14-12-35)27(41)20-38-17-22(16-31-38)32-29-33-28-25(6-4-10-39(28)34-29)37-18-23-8-9-24(19-37)40(23)44(42,43)26-7-3-2-5-21(26)15-30;1-36-8-10-37(11-9-36)23(43)16-40-13-19(12-32-40)33-25-34-24-22(4-3-7-41(24)35-25)38-14-20-5-6-21(15-38)42(20)26(44)39-17-27(18-39,45-2)28(29,30)31;1-35-9-11-36(12-10-35)22(40)17-38-16-20(13-31-38)32-25-33-24-21(3-2-8-39(24)34-25)37-14-18-4-5-19(15-37)23(18)30-7-6-26(27,28)29/h2-7,10,15-16,21-22H,8-9,11-14,17-19H2,1H3,(H,34,36);2-7,10,16-17,23-24H,8-9,11-14,18-20H2,1H3,(H,32,34);3-4,7,12-13,20-21H,5-6,8-11,14-18H2,1-2H3,(H,33,35);2-3,8,13,16,18-19,23,30H,4-7,9-12,14-15,17H2,1H3,(H,32,34)/t;;;18-,19+,23?.
What are the key properties of 2-[4-[[8-[8-[3-methoxy-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]-1-(4-methylpiperazin-1-yl)ethanone;2-[[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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[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-[3-methoxy-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]-1-(4-methylpiperazin-1-yl)ethanone;2-[[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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[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 2466.73 g/mol, XLogP of 7.54, 28 rotatable bonds, 5 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[8-[3-methoxy-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]-1-(4-methylpiperazin-1-yl)ethanone;2-[[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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(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;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[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 157399914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157399914 — identifiers, structure, computed properties (public domain)
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