7-(oxan-4-yl)-3-pyrrolidin-3-yl-2-(1,1,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one

C16H20F3N5O2 — CID 118208248

IUPAC7-(oxan-4-yl)-3-pyrrolidin-3-yl-2-(1,1,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cnc(C3CCOCC3)n2nc(C(F)(F)CF)n1C1CCNC1
InChIInChI=1S/C16H20F3N5O2/c17-9-16(18,19)15-22-24-12(14(25)23(15)11-1-4-20-7-11)8-21-13(24)10-2-5-26-6-3-10/h8,10-11,20H,1-7,9H2
InChIKeyLTFRAXUCOMTSST-UHFFFAOYSA-N
MW371.36 g/mol
LogP1.38
Rot. Bonds4

About 7-(oxan-4-yl)-3-pyrrolidin-3-yl-2-(1,1,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one

7-(oxan-4-yl)-3-pyrrolidin-3-yl-2-(1,1,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 118208248) has the molecular formula C16H20F3N5O2 and a molecular weight of 371.36 g/mol. Its IUPAC name is 7-(oxan-4-yl)-3-pyrrolidin-3-yl-2-(1,1,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(oxan-4-yl)-3-pyrrolidin-3-yl-2-(1,1,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID118208248
Molecular FormulaC16H20F3N5O2
Molecular Weight371.36 g/mol
Exact Mass371.16
IUPAC Name7-(oxan-4-yl)-3-pyrrolidin-3-yl-2-(1,1,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cnc(C3CCOCC3)n2nc(C(F)(F)CF)n1C1CCNC1
InChIInChI=1S/C16H20F3N5O2/c17-9-16(18,19)15-22-24-12(14(25)23(15)11-1-4-20-7-11)8-21-13(24)10-2-5-26-6-3-10/h8,10-11,20H,1-7,9H2
InChIKeyLTFRAXUCOMTSST-UHFFFAOYSA-N
XLogP1.38
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3S,4S)-4-methyl-1-(pyrazin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136274363
3-Methyl-7-(oxan-4-yl)-2-[[4-(trifluoromethyl)cyclohexyl]methoxy]imidazo[5,1-f][1,2,4]triazin-4-one
CID 122540493
2-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136242444
US9434733, 2-[1-(cyclohexylmethyl)-4-methyl-pyrrolidin-3-yl]-7-tetrahydropyran-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78147515
2-[4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136394001
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methylimidazole-4-carboxamide
CID 91923027
7-(Oxan-4-yl)-2-pyrrolidin-3-yl-3-(2,2,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one
CID 118208249
7-(Oxan-4-yl)-2-pyrrolidin-3-yl-3-(1,2,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one
CID 118208251
12,12-Difluoro-10-(2-methylpropyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
CID 118973342
12,12-Difluoro-10-(3-methylbutyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
CID 118973344
12-Methyl-6-(oxan-4-yl)-10-(4,4,4-trifluorobutyl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
CID 118973347
2-(4,4-Difluorocyclohexyl)oxy-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
CID 122540298

Frequently Asked Questions

What is the IUPAC name of 7-(oxan-4-yl)-3-pyrrolidin-3-yl-2-(1,1,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-(oxan-4-yl)-3-pyrrolidin-3-yl-2-(1,1,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one (CID 118208248) is 7-(oxan-4-yl)-3-pyrrolidin-3-yl-2-(1,1,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(oxan-4-yl)-3-pyrrolidin-3-yl-2-(1,1,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-(oxan-4-yl)-3-pyrrolidin-3-yl-2-(1,1,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one is O=c1c2cnc(C3CCOCC3)n2nc(C(F)(F)CF)n1C1CCNC1.
What is the InChIKey of 7-(oxan-4-yl)-3-pyrrolidin-3-yl-2-(1,1,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is LTFRAXUCOMTSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O2/c17-9-16(18,19)15-22-24-12(14(25)23(15)11-1-4-20-7-11)8-21-13(24)10-2-5-26-6-3-10/h8,10-11,20H,1-7,9H2.
What are the key properties of 7-(oxan-4-yl)-3-pyrrolidin-3-yl-2-(1,1,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one?
7-(oxan-4-yl)-3-pyrrolidin-3-yl-2-(1,1,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 371.36 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxan-4-yl)-3-pyrrolidin-3-yl-2-(1,1,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 118208248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).