2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)hex-3-enyl]sulfonyl-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

C30H39F3N10O3S — CID 129270122

IUPAC2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)hex-3-enyl]sulfonyl-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
SMILESC=C(CS(=O)(=O)N1C2CCC1CN(c1cccn3nc(Nc4cnn(CC(=O)N5CCN(C)CC5)c4)nc13)C2)/C(=C\CC)C(F)(F)F
InChIInChI=1S/C30H39F3N10O3S/c1-4-6-25(30(31,32)33)21(2)20-47(45,46)43-23-8-9-24(43)18-40(17-23)26-7-5-10-42-28(26)36-29(37-42)35-22-15-34-41(16-22)19-27(44)39-13-11-38(3)12-14-39/h5-7,10,15-16,23-24H,2,4,8-9,11-14,17-20H2,1,3H3,(H,35,37)/b25-6+
InChIKeyLHTZKQWSRAAKDW-KXEZBXAJSA-N
MW676.77 g/mol
LogP2.88
Rot. Bonds10

About 2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)hex-3-enyl]sulfonyl-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

2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)hex-3-enyl]sulfonyl-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 (PubChem CID 129270122) has the molecular formula C30H39F3N10O3S and a molecular weight of 676.77 g/mol. Its IUPAC name is 2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)hex-3-enyl]sulfonyl-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.

Molecular Properties

Compound Name2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)hex-3-enyl]sulfonyl-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
PubChem CID129270122
Molecular FormulaC30H39F3N10O3S
Molecular Weight676.77 g/mol
Exact Mass676.29
IUPAC Name2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)hex-3-enyl]sulfonyl-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
SMILESC=C(CS(=O)(=O)N1C2CCC1CN(c1cccn3nc(Nc4cnn(CC(=O)N5CCN(C)CC5)c4)nc13)C2)/C(=C\CC)C(F)(F)F
InChIInChI=1S/C30H39F3N10O3S/c1-4-6-25(30(31,32)33)21(2)20-47(45,46)43-23-8-9-24(43)18-40(17-23)26-7-5-10-42-28(26)36-29(37-42)35-22-15-34-41(16-22)19-27(44)39-13-11-38(3)12-14-39/h5-7,10,15-16,23-24H,2,4,8-9,11-14,17-20H2,1,3H3,(H,35,37)/b25-6+
InChIKeyLHTZKQWSRAAKDW-KXEZBXAJSA-N
XLogP2.88
TPSA124.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.77
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)hex-3-enyl]sulfonyl-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)hex-3-enyl]sulfonyl-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?
The IUPAC name of 2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)hex-3-enyl]sulfonyl-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 (CID 129270122) is 2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)hex-3-enyl]sulfonyl-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.
What is the SMILES notation for 2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)hex-3-enyl]sulfonyl-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?
The canonical SMILES for 2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)hex-3-enyl]sulfonyl-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 is C=C(CS(=O)(=O)N1C2CCC1CN(c1cccn3nc(Nc4cnn(CC(=O)N5CCN(C)CC5)c4)nc13)C2)/C(=C\CC)C(F)(F)F.
What is the InChIKey of 2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)hex-3-enyl]sulfonyl-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?
The InChIKey is LHTZKQWSRAAKDW-KXEZBXAJSA-N. The full InChI is InChI=1S/C30H39F3N10O3S/c1-4-6-25(30(31,32)33)21(2)20-47(45,46)43-23-8-9-24(43)18-40(17-23)26-7-5-10-42-28(26)36-29(37-42)35-22-15-34-41(16-22)19-27(44)39-13-11-38(3)12-14-39/h5-7,10,15-16,23-24H,2,4,8-9,11-14,17-20H2,1,3H3,(H,35,37)/b25-6+.
What are the key properties of 2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)hex-3-enyl]sulfonyl-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?
2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)hex-3-enyl]sulfonyl-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 has a molecular weight of 676.77 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)hex-3-enyl]sulfonyl-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 is sourced from PubChem (CID 129270122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).