1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone

C29H37F3N10O2 — CID 129269790

IUPAC1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCCC(C5)N6C(=O)C5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1
InChIInChI=1S/C29H37F3N10O2/c1-37-8-10-38(11-9-37)25(43)18-40-15-21(14-33-40)34-28-35-26-24(6-3-7-41(26)36-28)39-16-22-4-2-5-23(17-39)42(22)27(44)19-12-20(13-19)29(30,31)32/h3,6-7,14-15,19-20,22-23H,2,4-5,8-13,16-18H2,1H3,(H,34,36)
InChIKeyNOJUQFKAUVHPNN-UHFFFAOYSA-N
MW614.68 g/mol
LogP2.60
Rot. Bonds6

About 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone

1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (PubChem CID 129269790) has the molecular formula C29H37F3N10O2 and a molecular weight of 614.68 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
PubChem CID129269790
Molecular FormulaC29H37F3N10O2
Molecular Weight614.68 g/mol
Exact Mass614.31
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCCC(C5)N6C(=O)C5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1
InChIInChI=1S/C29H37F3N10O2/c1-37-8-10-38(11-9-37)25(43)18-40-15-21(14-33-40)34-28-35-26-24(6-3-7-41(26)36-28)39-16-22-4-2-5-23(17-39)42(22)27(44)19-12-20(13-19)29(30,31)32/h3,6-7,14-15,19-20,22-23H,2,4-5,8-13,16-18H2,1H3,(H,34,36)
InChIKeyNOJUQFKAUVHPNN-UHFFFAOYSA-N
XLogP2.60
TPSA107.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.68
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-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 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (CID 129269790) is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,9-diazabicyclo[3.3.1]nonan-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-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCCC(C5)N6C(=O)C5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The InChIKey is NOJUQFKAUVHPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N10O2/c1-37-8-10-38(11-9-37)25(43)18-40-15-21(14-33-40)34-28-35-26-24(6-3-7-41(26)36-28)39-16-22-4-2-5-23(17-39)42(22)27(44)19-12-20(13-19)29(30,31)32/h3,6-7,14-15,19-20,22-23H,2,4-5,8-13,16-18H2,1H3,(H,34,36).
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone has a molecular weight of 614.68 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone is sourced from PubChem (CID 129269790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).