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

C25H31F3N6O — CID 134241320

IUPAC2-[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
SMILESCN(CCO)c1ccc(CN2CCC3(CCN(c4ncnn5cc(CC(F)(F)F)cc45)C3)C2)cc1
InChIInChI=1S/C25H31F3N6O/c1-31(10-11-35)21-4-2-19(3-5-21)14-32-8-6-24(16-32)7-9-33(17-24)23-22-12-20(13-25(26,27)28)15-34(22)30-18-29-23/h2-5,12,15,18,35H,6-11,13-14,16-17H2,1H3
InChIKeyFBDMESQLKYYBRM-UHFFFAOYSA-N
MW488.56 g/mol
LogP3.37
Rot. Bonds7

About 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

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 (PubChem CID 134241320) has the molecular formula C25H31F3N6O and a molecular weight of 488.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID134241320
Molecular FormulaC25H31F3N6O
Molecular Weight488.56 g/mol
Exact Mass488.25
IUPAC Name2-[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
SMILESCN(CCO)c1ccc(CN2CCC3(CCN(c4ncnn5cc(CC(F)(F)F)cc45)C3)C2)cc1
InChIInChI=1S/C25H31F3N6O/c1-31(10-11-35)21-4-2-19(3-5-21)14-32-8-6-24(16-32)7-9-33(17-24)23-22-12-20(13-25(26,27)28)15-34(22)30-18-29-23/h2-5,12,15,18,35H,6-11,13-14,16-17H2,1H3
InChIKeyFBDMESQLKYYBRM-UHFFFAOYSA-N
XLogP3.37
TPSA60.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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
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
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-[[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
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
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
4-[7-[(1-methylindol-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 150092643
4-[7-[(4-nitrophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline
CID 168925017
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
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
2-[3-fluoro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]acetonitrile
CID 134241482
4-[7-(1H-indol-5-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline
CID 168924986

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCO)c1ccc(CN2CCC3(CCN(c4ncnn5cc(CC(F)(F)F)cc45)C3)C2)cc1.
What is the InChIKey of 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?
The InChIKey is FBDMESQLKYYBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O/c1-31(10-11-35)21-4-2-19(3-5-21)14-32-8-6-24(16-32)7-9-33(17-24)23-22-12-20(13-25(26,27)28)15-34(22)30-18-29-23/h2-5,12,15,18,35H,6-11,13-14,16-17H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 488.56 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134241320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).