2-[4-[[8-[8-(4-chloro-2-fluorophenyl)sulfonyl-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-fluorophenyl)sulfonyl-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-[4-(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

C85H98ClF5N30O9S3 — CID 159846621

About 2-[4-[[8-[8-(4-chloro-2-fluorophenyl)sulfonyl-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-fluorophenyl)sulfonyl-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-[4-(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

2-[4-[[8-[8-(4-chloro-2-fluorophenyl)sulfonyl-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-fluorophenyl)sulfonyl-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-[4-(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 (PubChem CID 159846621) has the molecular formula C85H98ClF5N30O9S3 and a molecular weight of 1910.56 g/mol. Its IUPAC name is 2-[4-[[8-[8-(4-chloro-2-fluorophenyl)sulfonyl-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-fluorophenyl)sulfonyl-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-[4-(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.

Molecular Properties

• Compound Name: 2-[4-[[8-[8-(4-chloro-2-fluorophenyl)sulfonyl-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-fluorophenyl)sulfonyl-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-[4-(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
• PubChem CID: 159846621
• Molecular Formula: C85H98ClF5N30O9S3
• Molecular Weight: 1910.56 g/mol
• Exact Mass: 1908.69
• IUPAC Name: 2-[4-[[8-[8-(4-chloro-2-fluorophenyl)sulfonyl-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-fluorophenyl)sulfonyl-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-[4-(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
• SMILES: CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccc(C(F)(F)F)cc5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccc(Cl)cc5F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccc(F)cc5)cccn4n3)cn2)CC1
• InChI: InChI=1S/C29H33F3N10O3S.C28H32ClFN10O3S.C28H33FN10O3S/c1-37-11-13-38(14-12-37)26(43)19-40-16-21(15-33-40)34-28-35-27-25(3-2-10-41(27)36-28)39-17-22-6-7-23(18-39)42(22)46(44,45)24-8-4-20(5-9-24)29(30,31)32;1-35-9-11-36(12-10-35)26(41)18-38-15-20(14-31-38)32-28-33-27-24(3-2-8-39(27)34-28)37-16-21-5-6-22(17-37)40(21)44(42,43)25-7-4-19(29)13-23(25)30;1-34-11-13-35(14-12-34)26(40)19-37-16-21(15-30-37)31-28-32-27-25(3-2-10-38(27)33-28)36-17-22-6-7-23(18-36)39(22)43(41,42)24-8-4-20(29)5-9-24/h2-5,8-10,15-16,22-23H,6-7,11-14,17-19H2,1H3,(H,34,36);2-4,7-8,13-15,21-22H,5-6,9-12,16-18H2,1H3,(H,32,34);2-5,8-10,15-16,22-23H,6-7,11-14,17-19H2,1H3,(H,31,33)
• InChIKey: NPJVCLUSNBGQEB-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 372.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 21
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1910.56
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[8-(4-chloro-2-fluorophenyl)sulfonyl-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-fluorophenyl)sulfonyl-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-[4-(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?

The IUPAC name of 2-[4-[[8-[8-(4-chloro-2-fluorophenyl)sulfonyl-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-fluorophenyl)sulfonyl-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-[4-(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 (CID 159846621) is 2-[4-[[8-[8-(4-chloro-2-fluorophenyl)sulfonyl-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-fluorophenyl)sulfonyl-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-[4-(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.

What is the SMILES notation for 2-[4-[[8-[8-(4-chloro-2-fluorophenyl)sulfonyl-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-fluorophenyl)sulfonyl-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-[4-(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?

The canonical SMILES for 2-[4-[[8-[8-(4-chloro-2-fluorophenyl)sulfonyl-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-fluorophenyl)sulfonyl-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-[4-(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 is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccc(C(F)(F)F)cc5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccc(Cl)cc5F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccc(F)cc5)cccn4n3)cn2)CC1.

What is the InChIKey of 2-[4-[[8-[8-(4-chloro-2-fluorophenyl)sulfonyl-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-fluorophenyl)sulfonyl-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-[4-(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?

The InChIKey is NPJVCLUSNBGQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N10O3S.C28H32ClFN10O3S.C28H33FN10O3S/c1-37-11-13-38(14-12-37)26(43)19-40-16-21(15-33-40)34-28-35-27-25(3-2-10-41(27)36-28)39-17-22-6-7-23(18-39)42(22)46(44,45)24-8-4-20(5-9-24)29(30,31)32;1-35-9-11-36(12-10-35)26(41)18-38-15-20(14-31-38)32-28-33-27-24(3-2-8-39(27)34-28)37-16-21-5-6-22(17-37)40(21)44(42,43)25-7-4-19(29)13-23(25)30;1-34-11-13-35(14-12-34)26(40)19-37-16-21(15-30-37)31-28-32-27-25(3-2-10-38(27)33-28)36-17-22-6-7-23(18-36)39(22)43(41,42)24-8-4-20(29)5-9-24/h2-5,8-10,15-16,22-23H,6-7,11-14,17-19H2,1H3,(H,34,36);2-4,7-8,13-15,21-22H,5-6,9-12,16-18H2,1H3,(H,32,34);2-5,8-10,15-16,22-23H,6-7,11-14,17-19H2,1H3,(H,31,33).

What are the key properties of 2-[4-[[8-[8-(4-chloro-2-fluorophenyl)sulfonyl-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-fluorophenyl)sulfonyl-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-[4-(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?

2-[4-[[8-[8-(4-chloro-2-fluorophenyl)sulfonyl-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-fluorophenyl)sulfonyl-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-[4-(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 has a molecular weight of 1910.56 g/mol, XLogP of 6.41, 21 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[8-[8-(4-chloro-2-fluorophenyl)sulfonyl-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-fluorophenyl)sulfonyl-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-[4-(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 is sourced from PubChem (CID 159846621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).