1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone

C30H39F3N10O2S — CID 129269465

IUPAC1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCSCCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1
InChIInChI=1S/C30H39F3N10O2S/c1-46-12-11-38-7-9-39(10-8-38)26(44)19-41-16-22(15-34-41)35-29-36-27-25(3-2-6-42(27)37-29)40-17-23-4-5-24(18-40)43(23)28(45)20-13-21(14-20)30(31,32)33/h2-3,6,15-16,20-21,23-24H,4-5,7-14,17-19H2,1H3,(H,35,37)
InChIKeyRLOHCTKNPLCPBI-UHFFFAOYSA-N
MW660.77 g/mol
LogP2.94
Rot. Bonds9

About 1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-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-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-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 129269465) has the molecular formula C30H39F3N10O2S and a molecular weight of 660.77 g/mol. Its IUPAC name is 1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-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 Name1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-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 CID129269465
Molecular FormulaC30H39F3N10O2S
Molecular Weight660.77 g/mol
Exact Mass660.29
IUPAC Name1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCSCCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1
InChIInChI=1S/C30H39F3N10O2S/c1-46-12-11-38-7-9-39(10-8-38)26(44)19-41-16-22(15-34-41)35-29-36-27-25(3-2-6-42(27)37-29)40-17-23-4-5-24(18-40)43(23)28(45)20-13-21(14-20)30(31,32)33/h2-3,6,15-16,20-21,23-24H,4-5,7-14,17-19H2,1H3,(H,35,37)
InChIKeyRLOHCTKNPLCPBI-UHFFFAOYSA-N
XLogP2.94
TPSA107.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.77
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-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 1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-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 129269465) is 1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-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 1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-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 1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-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 CSCCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1.
What is the InChIKey of 1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-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 RLOHCTKNPLCPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N10O2S/c1-46-12-11-38-7-9-39(10-8-38)26(44)19-41-16-22(15-34-41)35-29-36-27-25(3-2-6-42(27)37-29)40-17-23-4-5-24(18-40)43(23)28(45)20-13-21(14-20)30(31,32)33/h2-3,6,15-16,20-21,23-24H,4-5,7-14,17-19H2,1H3,(H,35,37).
What are the key properties of 1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-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-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-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 660.77 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-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 129269465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).