1-[3-[2-[[1-[2-(4-cyclohexylpiperazin-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]-4,4,4-trifluorobutan-1-one

C31H41F3N10O2 — CID 129270039

About 1-[3-[2-[[1-[2-(4-cyclohexylpiperazin-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]-4,4,4-trifluorobutan-1-one

1-[3-[2-[[1-[2-(4-cyclohexylpiperazin-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]-4,4,4-trifluorobutan-1-one (PubChem CID 129270039) has the molecular formula C31H41F3N10O2 and a molecular weight of 642.73 g/mol. Its IUPAC name is 1-[3-[2-[[1-[2-(4-cyclohexylpiperazin-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]-4,4,4-trifluorobutan-1-one.

Molecular Properties

• Compound Name: 1-[3-[2-[[1-[2-(4-cyclohexylpiperazin-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]-4,4,4-trifluorobutan-1-one
• PubChem CID: 129270039
• Molecular Formula: C31H41F3N10O2
• Molecular Weight: 642.73 g/mol
• Exact Mass: 642.34
• IUPAC Name: 1-[3-[2-[[1-[2-(4-cyclohexylpiperazin-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]-4,4,4-trifluorobutan-1-one
• SMILES: O=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)CCC(F)(F)F)cccn3n2)cn1)N1CCN(C2CCCCC2)CC1
• InChI: InChI=1S/C31H41F3N10O2/c32-31(33,34)11-10-27(45)44-24-8-9-25(44)20-41(19-24)26-7-4-12-43-29(26)37-30(38-43)36-22-17-35-42(18-22)21-28(46)40-15-13-39(14-16-40)23-5-2-1-3-6-23/h4,7,12,17-18,23-25H,1-3,5-6,8-11,13-16,19-21H2,(H,36,38)
• InChIKey: YRJXEUXYEJCYHJ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 107.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.73
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[[1-[2-(4-cyclohexylpiperazin-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]-4,4,4-trifluorobutan-1-one?

The IUPAC name of 1-[3-[2-[[1-[2-(4-cyclohexylpiperazin-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]-4,4,4-trifluorobutan-1-one (CID 129270039) is 1-[3-[2-[[1-[2-(4-cyclohexylpiperazin-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]-4,4,4-trifluorobutan-1-one.

What is the SMILES notation for 1-[3-[2-[[1-[2-(4-cyclohexylpiperazin-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]-4,4,4-trifluorobutan-1-one?

The canonical SMILES for 1-[3-[2-[[1-[2-(4-cyclohexylpiperazin-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]-4,4,4-trifluorobutan-1-one is O=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)CCC(F)(F)F)cccn3n2)cn1)N1CCN(C2CCCCC2)CC1.

What is the InChIKey of 1-[3-[2-[[1-[2-(4-cyclohexylpiperazin-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]-4,4,4-trifluorobutan-1-one?

The InChIKey is YRJXEUXYEJCYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N10O2/c32-31(33,34)11-10-27(45)44-24-8-9-25(44)20-41(19-24)26-7-4-12-43-29(26)37-30(38-43)36-22-17-35-42(18-22)21-28(46)40-15-13-39(14-16-40)23-5-2-1-3-6-23/h4,7,12,17-18,23-25H,1-3,5-6,8-11,13-16,19-21H2,(H,36,38).

What are the key properties of 1-[3-[2-[[1-[2-(4-cyclohexylpiperazin-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]-4,4,4-trifluorobutan-1-one?

1-[3-[2-[[1-[2-(4-cyclohexylpiperazin-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]-4,4,4-trifluorobutan-1-one has a molecular weight of 642.73 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[[1-[2-(4-cyclohexylpiperazin-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]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 129270039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).