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

C24H23F5N6 — CID 134229958

IUPAC2-[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
SMILESN#CCc1ccc(CN2CCC3(CCN(c4ncnn5cc(C(F)(F)C(F)(F)F)cc45)C3)C2)cc1
InChIInChI=1S/C24H23F5N6/c25-23(26,24(27,28)29)19-11-20-21(31-16-32-35(20)13-19)34-10-7-22(15-34)6-9-33(14-22)12-18-3-1-17(2-4-18)5-8-30/h1-4,11,13,16H,5-7,9-10,12,14-15H2
InChIKeyFXYHDGMBKWVXTP-UHFFFAOYSA-N
MW490.48 g/mol
LogP4.55
Rot. Bonds5

About 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

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 (PubChem CID 134229958) has the molecular formula C24H23F5N6 and a molecular weight of 490.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID134229958
Molecular FormulaC24H23F5N6
Molecular Weight490.48 g/mol
Exact Mass490.19
IUPAC Name2-[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
SMILESN#CCc1ccc(CN2CCC3(CCN(c4ncnn5cc(C(F)(F)C(F)(F)F)cc45)C3)C2)cc1
InChIInChI=1S/C24H23F5N6/c25-23(26,24(27,28)29)19-11-20-21(31-16-32-35(20)13-19)34-10-7-22(15-34)6-9-33(14-22)12-18-3-1-17(2-4-18)5-8-30/h1-4,11,13,16H,5-7,9-10,12,14-15H2
InChIKeyFXYHDGMBKWVXTP-UHFFFAOYSA-N
XLogP4.55
TPSA60.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-[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-[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-[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-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-[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
4-[7-[(4-nitrophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline
CID 168925017
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
5-[[2-[(6-cyano-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]pyridine-2-carbonitrile
CID 166276286
5-[[2-(6-ethylquinazolin-4-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1H-indole-2-carbonitrile
CID 159466009
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CCc1ccc(CN2CCC3(CCN(c4ncnn5cc(C(F)(F)C(F)(F)F)cc45)C3)C2)cc1.
What is the InChIKey of 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?
The InChIKey is FXYHDGMBKWVXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5N6/c25-23(26,24(27,28)29)19-11-20-21(31-16-32-35(20)13-19)34-10-7-22(15-34)6-9-33(14-22)12-18-3-1-17(2-4-18)5-8-30/h1-4,11,13,16H,5-7,9-10,12,14-15H2.
What are the key properties of 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?
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 has a molecular weight of 490.48 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134229958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).