1-[4-(thietan-3-yl)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

C30H37F3N10O2S — CID 129269799

IUPAC1-[4-(thietan-3-yl)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
SMILESO=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)C4CC(C(F)(F)F)C4)cccn3n2)cn1)N1CCN(C2CSC2)CC1
InChIInChI=1S/C30H37F3N10O2S/c31-30(32,33)20-10-19(11-20)28(45)43-22-3-4-23(43)15-40(14-22)25-2-1-5-42-27(25)36-29(37-42)35-21-12-34-41(13-21)16-26(44)39-8-6-38(7-9-39)24-17-46-18-24/h1-2,5,12-13,19-20,22-24H,3-4,6-11,14-18H2,(H,35,37)
InChIKeyCFEKLCCVPHTVTD-UHFFFAOYSA-N
MW658.75 g/mol
LogP2.70
Rot. Bonds7

About 1-[4-(thietan-3-yl)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-(thietan-3-yl)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 129269799) has the molecular formula C30H37F3N10O2S and a molecular weight of 658.75 g/mol. Its IUPAC name is 1-[4-(thietan-3-yl)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-(thietan-3-yl)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 CID129269799
Molecular FormulaC30H37F3N10O2S
Molecular Weight658.75 g/mol
Exact Mass658.28
IUPAC Name1-[4-(thietan-3-yl)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
SMILESO=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)C4CC(C(F)(F)F)C4)cccn3n2)cn1)N1CCN(C2CSC2)CC1
InChIInChI=1S/C30H37F3N10O2S/c31-30(32,33)20-10-19(11-20)28(45)43-22-3-4-23(43)15-40(14-22)25-2-1-5-42-27(25)36-29(37-42)35-21-12-34-41(13-21)16-26(44)39-8-6-38(7-9-39)24-17-46-18-24/h1-2,5,12-13,19-20,22-24H,3-4,6-11,14-18H2,(H,35,37)
InChIKeyCFEKLCCVPHTVTD-UHFFFAOYSA-N
XLogP2.70
TPSA107.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[4-(thietan-3-yl)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-(thietan-3-yl)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-(thietan-3-yl)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 129269799) is 1-[4-(thietan-3-yl)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-(thietan-3-yl)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-(thietan-3-yl)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 O=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)C4CC(C(F)(F)F)C4)cccn3n2)cn1)N1CCN(C2CSC2)CC1.
What is the InChIKey of 1-[4-(thietan-3-yl)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 CFEKLCCVPHTVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N10O2S/c31-30(32,33)20-10-19(11-20)28(45)43-22-3-4-23(43)15-40(14-22)25-2-1-5-42-27(25)36-29(37-42)35-21-12-34-41(13-21)16-26(44)39-8-6-38(7-9-39)24-17-46-18-24/h1-2,5,12-13,19-20,22-24H,3-4,6-11,14-18H2,(H,35,37).
What are the key properties of 1-[4-(thietan-3-yl)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-(thietan-3-yl)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 658.75 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(thietan-3-yl)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 129269799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).