2-[4-[[8-(8-cyclopropylsulfonyl-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-methylsulfanylpiperidine-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]ethanone;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]octane-8-carbonyl]piperidine-4-carbonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-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]ethanone

C111H149F3N44O9S2 — CID 159645919

About 2-[4-[[8-(8-cyclopropylsulfonyl-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-methylsulfanylpiperidine-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]ethanone;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]octane-8-carbonyl]piperidine-4-carbonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-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]ethanone

2-[4-[[8-(8-cyclopropylsulfonyl-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-methylsulfanylpiperidine-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]ethanone;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]octane-8-carbonyl]piperidine-4-carbonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-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]ethanone (PubChem CID 159645919) has the molecular formula C111H149F3N44O9S2 and a molecular weight of 2364.84 g/mol. Its IUPAC name is 2-[4-[[8-(8-cyclopropylsulfonyl-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-methylsulfanylpiperidine-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]ethanone;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]octane-8-carbonyl]piperidine-4-carbonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-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]ethanone.

Molecular Properties

• Compound Name: 2-[4-[[8-(8-cyclopropylsulfonyl-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-methylsulfanylpiperidine-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]ethanone;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]octane-8-carbonyl]piperidine-4-carbonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-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]ethanone
• PubChem CID: 159645919
• Molecular Formula: C111H149F3N44O9S2
• Molecular Weight: 2364.84 g/mol
• Exact Mass: 2363.19
• IUPAC Name: 2-[4-[[8-(8-cyclopropylsulfonyl-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-methylsulfanylpiperidine-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]ethanone;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]octane-8-carbonyl]piperidine-4-carbonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-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]ethanone
• SMILES: CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)N5CCC(C#N)CC5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)N5CCC(C(F)(F)F)C5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)C5CC5)cccn4n3)cn2)CC1.CSC1CCN(C(=O)N2C3CCC2CN(c2cccn4nc(Nc5cnn(CC(=O)N6CCN(C)CC6)c5)nc24)C3)CC1
• InChI: InChI=1S/C29H38N12O2.C29H41N11O2S.C28H36F3N11O2.C25H34N10O3S/c1-35-11-13-36(14-12-35)26(42)20-39-17-22(16-31-39)32-28-33-27-25(3-2-8-40(27)34-28)38-18-23-4-5-24(19-38)41(23)29(43)37-9-6-21(15-30)7-10-37;1-34-12-14-35(15-13-34)26(41)20-38-17-21(16-30-38)31-28-32-27-25(4-3-9-39(27)33-28)37-18-22-5-6-23(19-37)40(22)29(42)36-10-7-24(43-2)8-11-36;1-36-9-11-37(12-10-36)24(43)18-40-15-20(13-32-40)33-26-34-25-23(3-2-7-41(25)35-26)39-16-21-4-5-22(17-39)42(21)27(44)38-8-6-19(14-38)28(29,30)31;1-30-9-11-31(12-10-30)23(36)17-33-14-18(13-26-33)27-25-28-24-22(3-2-8-34(24)29-25)32-15-19-4-5-20(16-32)35(19)39(37,38)21-6-7-21/h2-3,8,16-17,21,23-24H,4-7,9-14,18-20H2,1H3,(H,32,34);3-4,9,16-17,22-24H,5-8,10-15,18-20H2,1-2H3,(H,31,33);2-3,7,13,15,19,21-22H,4-6,8-12,14,16-18H2,1H3,(H,33,35);2-3,8,13-14,19-21H,4-7,9-12,15-17H2,1H3,(H,27,29)
• InChIKey: MQYMOIDWDGAJGM-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 479.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 43
• Rotatable Bonds: 23
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2364.84
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-(8-cyclopropylsulfonyl-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-methylsulfanylpiperidine-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]ethanone;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]octane-8-carbonyl]piperidine-4-carbonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-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]ethanone?

The IUPAC name of 2-[4-[[8-(8-cyclopropylsulfonyl-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-methylsulfanylpiperidine-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]ethanone;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]octane-8-carbonyl]piperidine-4-carbonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-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]ethanone (CID 159645919) is 2-[4-[[8-(8-cyclopropylsulfonyl-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-methylsulfanylpiperidine-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]ethanone;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]octane-8-carbonyl]piperidine-4-carbonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-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]ethanone.

What is the SMILES notation for 2-[4-[[8-(8-cyclopropylsulfonyl-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-methylsulfanylpiperidine-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]ethanone;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]octane-8-carbonyl]piperidine-4-carbonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-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]ethanone?

The canonical SMILES for 2-[4-[[8-(8-cyclopropylsulfonyl-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-methylsulfanylpiperidine-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]ethanone;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]octane-8-carbonyl]piperidine-4-carbonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-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]ethanone is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)N5CCC(C#N)CC5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)N5CCC(C(F)(F)F)C5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)C5CC5)cccn4n3)cn2)CC1.CSC1CCN(C(=O)N2C3CCC2CN(c2cccn4nc(Nc5cnn(CC(=O)N6CCN(C)CC6)c5)nc24)C3)CC1.

What is the InChIKey of 2-[4-[[8-(8-cyclopropylsulfonyl-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-methylsulfanylpiperidine-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]ethanone;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]octane-8-carbonyl]piperidine-4-carbonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-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]ethanone?

The InChIKey is MQYMOIDWDGAJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N12O2.C29H41N11O2S.C28H36F3N11O2.C25H34N10O3S/c1-35-11-13-36(14-12-35)26(42)20-39-17-22(16-31-39)32-28-33-27-25(3-2-8-40(27)34-28)38-18-23-4-5-24(19-38)41(23)29(43)37-9-6-21(15-30)7-10-37;1-34-12-14-35(15-13-34)26(41)20-38-17-21(16-30-38)31-28-32-27-25(4-3-9-39(27)33-28)37-18-22-5-6-23(19-37)40(22)29(42)36-10-7-24(43-2)8-11-36;1-36-9-11-37(12-10-36)24(43)18-40-15-20(13-32-40)33-26-34-25-23(3-2-7-41(25)35-26)39-16-21-4-5-22(17-39)42(21)27(44)38-8-6-19(14-38)28(29,30)31;1-30-9-11-31(12-10-30)23(36)17-33-14-18(13-26-33)27-25-28-24-22(3-2-8-34(24)29-25)32-15-19-4-5-20(16-32)35(19)39(37,38)21-6-7-21/h2-3,8,16-17,21,23-24H,4-7,9-14,18-20H2,1H3,(H,32,34);3-4,9,16-17,22-24H,5-8,10-15,18-20H2,1-2H3,(H,31,33);2-3,7,13,15,19,21-22H,4-6,8-12,14,16-18H2,1H3,(H,33,35);2-3,8,13-14,19-21H,4-7,9-12,15-17H2,1H3,(H,27,29).

What are the key properties of 2-[4-[[8-(8-cyclopropylsulfonyl-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-methylsulfanylpiperidine-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]ethanone;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]octane-8-carbonyl]piperidine-4-carbonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-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]ethanone?

2-[4-[[8-(8-cyclopropylsulfonyl-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-methylsulfanylpiperidine-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]ethanone;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]octane-8-carbonyl]piperidine-4-carbonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-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]ethanone has a molecular weight of 2364.84 g/mol, XLogP of 6.18, 23 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[8-(8-cyclopropylsulfonyl-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-methylsulfanylpiperidine-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]ethanone;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]octane-8-carbonyl]piperidine-4-carbonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-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]ethanone is sourced from PubChem (CID 159645919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).