4-[[2-[6-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzenesulfonamide

C22H25F3N6O2S — CID 134241411

IUPAC4-[[2-[6-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CN2CCC3(CCN(c4ncnn5cc(CC(F)(F)F)cc45)C3)C2)cc1
InChIInChI=1S/C22H25F3N6O2S/c23-22(24,25)10-17-9-19-20(27-15-28-31(19)12-17)30-8-6-21(14-30)5-7-29(13-21)11-16-1-3-18(4-2-16)34(26,32)33/h1-4,9,12,15H,5-8,10-11,13-14H2,(H2,26,32,33)
InChIKeyIJCUMZHAPJDDIF-UHFFFAOYSA-N
MW494.54 g/mol
LogP2.58
Rot. Bonds5

About 4-[[2-[6-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzenesulfonamide

4-[[2-[6-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzenesulfonamide (PubChem CID 134241411) has the molecular formula C22H25F3N6O2S and a molecular weight of 494.54 g/mol. Its IUPAC name is 4-[[2-[6-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-[6-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzenesulfonamide
PubChem CID134241411
Molecular FormulaC22H25F3N6O2S
Molecular Weight494.54 g/mol
Exact Mass494.17
IUPAC Name4-[[2-[6-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CN2CCC3(CCN(c4ncnn5cc(CC(F)(F)F)cc45)C3)C2)cc1
InChIInChI=1S/C22H25F3N6O2S/c23-22(24,25)10-17-9-19-20(27-15-28-31(19)12-17)30-8-6-21(14-30)5-7-29(13-21)11-16-1-3-18(4-2-16)34(26,32)33/h1-4,9,12,15H,5-8,10-11,13-14H2,(H2,26,32,33)
InChIKeyIJCUMZHAPJDDIF-UHFFFAOYSA-N
XLogP2.58
TPSA96.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[6-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]anilino]ethanol
CID 134241320
2-[4-[[2-[6-(1,1,2,2,2-pentafluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]acetonitrile
CID 134229958
[4-[[2-[2-(2,2,2-trifluoroethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide
CID 134230041
N-[2-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide
CID 167314600
N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]aniline
CID 129301536
4-[7-[(4-nitrophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline
CID 168925017
4-[7-[(2-chloro-4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 129286054
4-[4-[[2-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine
CID 134229960
6-[[2-[2-(2,2,2-trifluoroethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-indole-2-carboxamide
CID 150063052
N-[4-[[3-[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide
CID 168925021
4-[7-(3H-inden-5-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 158243966
2-ethyl-4-[7-[[6-(ethylsulfonylmethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 149045369

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[6-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[2-[6-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzenesulfonamide (CID 134241411) is 4-[[2-[6-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[2-[6-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[2-[6-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CN2CCC3(CCN(c4ncnn5cc(CC(F)(F)F)cc45)C3)C2)cc1.
What is the InChIKey of 4-[[2-[6-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzenesulfonamide?
The InChIKey is IJCUMZHAPJDDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O2S/c23-22(24,25)10-17-9-19-20(27-15-28-31(19)12-17)30-8-6-21(14-30)5-7-29(13-21)11-16-1-3-18(4-2-16)34(26,32)33/h1-4,9,12,15H,5-8,10-11,13-14H2,(H2,26,32,33).
What are the key properties of 4-[[2-[6-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzenesulfonamide?
4-[[2-[6-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzenesulfonamide has a molecular weight of 494.54 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[6-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 134241411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).