2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)-2-[2-[[1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methoxy]-3-azabicyclo[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

C61H76F3N19O5S — CID 129269890

About 2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)-2-[2-[[1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methoxy]-3-azabicyclo[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-[(1S,5R)-8-[[3-(hydroxymethyl)-2-[2-[[1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methoxy]-3-azabicyclo[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 (PubChem CID 129269890) has the molecular formula C61H76F3N19O5S and a molecular weight of 1244.47 g/mol. Its IUPAC name is 2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)-2-[2-[[1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methoxy]-3-azabicyclo[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.

Molecular Properties

• Compound Name: 2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)-2-[2-[[1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methoxy]-3-azabicyclo[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
• PubChem CID: 129269890
• Molecular Formula: C61H76F3N19O5S
• Molecular Weight: 1244.47 g/mol
• Exact Mass: 1243.59
• IUPAC Name: 2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)-2-[2-[[1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methoxy]-3-azabicyclo[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
• SMILES: CSCCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CC(C(F)(F)F)C5)ccc(-c5c(CO)cccc5COC5[C@@H]6CC[C@H]5CN(c5cccn7nc(Nc8cnn(CC(=O)N9CCN(C)CC9)c8)nc57)C6)n4n3)cn2)CC1
• InChI: InChI=1S/C61H76F3N19O5S/c1-73-15-19-75(20-16-73)52(85)35-79-31-45(27-65-79)67-59-69-56-50(7-4-14-81(56)71-59)77-29-39-8-9-40(30-77)55(39)88-38-42-6-3-5-41(37-84)54(42)49-12-13-51(78-33-47-10-11-48(34-78)82(47)58(87)43-25-44(26-43)61(62,63)64)57-70-60(72-83(49)57)68-46-28-66-80(32-46)36-53(86)76-21-17-74(18-22-76)23-24-89-2/h3-7,12-14,27-28,31-32,39-40,43-44,47-48,55,84H,8-11,15-26,29-30,33-38H2,1-2H3,(H,67,71)(H,68,72)/t39-,40+,43?,44?,47?,48?,55?
• InChIKey: DUMXFYFEURKNIF-FFDBQDHOSA-N
• XLogP: 5.29
• TPSA: 223.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1244.47
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)-2-[2-[[1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methoxy]-3-azabicyclo[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?

The IUPAC name of 2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)-2-[2-[[1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methoxy]-3-azabicyclo[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 (CID 129269890) is 2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)-2-[2-[[1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methoxy]-3-azabicyclo[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.

What is the SMILES notation for 2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)-2-[2-[[1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methoxy]-3-azabicyclo[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?

The canonical SMILES for 2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)-2-[2-[[1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methoxy]-3-azabicyclo[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 is CSCCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CC(C(F)(F)F)C5)ccc(-c5c(CO)cccc5COC5[C@@H]6CC[C@H]5CN(c5cccn7nc(Nc8cnn(CC(=O)N9CCN(C)CC9)c8)nc57)C6)n4n3)cn2)CC1.

What is the InChIKey of 2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)-2-[2-[[1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methoxy]-3-azabicyclo[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?

The InChIKey is DUMXFYFEURKNIF-FFDBQDHOSA-N. The full InChI is InChI=1S/C61H76F3N19O5S/c1-73-15-19-75(20-16-73)52(85)35-79-31-45(27-65-79)67-59-69-56-50(7-4-14-81(56)71-59)77-29-39-8-9-40(30-77)55(39)88-38-42-6-3-5-41(37-84)54(42)49-12-13-51(78-33-47-10-11-48(34-78)82(47)58(87)43-25-44(26-43)61(62,63)64)57-70-60(72-83(49)57)68-46-28-66-80(32-46)36-53(86)76-21-17-74(18-22-76)23-24-89-2/h3-7,12-14,27-28,31-32,39-40,43-44,47-48,55,84H,8-11,15-26,29-30,33-38H2,1-2H3,(H,67,71)(H,68,72)/t39-,40+,43?,44?,47?,48?,55?.

What are the key properties of 2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)-2-[2-[[1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methoxy]-3-azabicyclo[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-[(1S,5R)-8-[[3-(hydroxymethyl)-2-[2-[[1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methoxy]-3-azabicyclo[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 has a molecular weight of 1244.47 g/mol, XLogP of 5.29, 19 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)-2-[2-[[1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methoxy]-3-azabicyclo[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 is sourced from PubChem (CID 129269890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).