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

C16H20F3N5O2 — CID 118208249

IUPAC7-(oxan-4-yl)-2-pyrrolidin-3-yl-3-(2,2,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cnc(C3CCOCC3)n2nc(C2CCNC2)n1CC(F)(F)F
InChIInChI=1S/C16H20F3N5O2/c17-16(18,19)9-23-14(11-1-4-20-7-11)22-24-12(15(23)25)8-21-13(24)10-2-5-26-6-3-10/h8,10-11,20H,1-7,9H2
InChIKeyIIBOCPDCPZTYOP-UHFFFAOYSA-N
MW371.36 g/mol
LogP1.42
Rot. Bonds3

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

7-(oxan-4-yl)-2-pyrrolidin-3-yl-3-(2,2,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 118208249) has the molecular formula C16H20F3N5O2 and a molecular weight of 371.36 g/mol. Its IUPAC name is 7-(oxan-4-yl)-2-pyrrolidin-3-yl-3-(2,2,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(oxan-4-yl)-2-pyrrolidin-3-yl-3-(2,2,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID118208249
Molecular FormulaC16H20F3N5O2
Molecular Weight371.36 g/mol
Exact Mass371.16
IUPAC Name7-(oxan-4-yl)-2-pyrrolidin-3-yl-3-(2,2,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cnc(C3CCOCC3)n2nc(C2CCNC2)n1CC(F)(F)F
InChIInChI=1S/C16H20F3N5O2/c17-16(18,19)9-23-14(11-1-4-20-7-11)22-24-12(15(23)25)8-21-13(24)10-2-5-26-6-3-10/h8,10-11,20H,1-7,9H2
InChIKeyIIBOCPDCPZTYOP-UHFFFAOYSA-N
XLogP1.42
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(oxan-4-yl)-2-pyrrolidin-3-yl-3-(2,2,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 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) is 7-(oxan-4-yl)-2-pyrrolidin-3-yl-3-(2,2,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(oxan-4-yl)-2-pyrrolidin-3-yl-3-(2,2,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-(oxan-4-yl)-2-pyrrolidin-3-yl-3-(2,2,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one is O=c1c2cnc(C3CCOCC3)n2nc(C2CCNC2)n1CC(F)(F)F.
What is the InChIKey of 7-(oxan-4-yl)-2-pyrrolidin-3-yl-3-(2,2,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is IIBOCPDCPZTYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O2/c17-16(18,19)9-23-14(11-1-4-20-7-11)22-24-12(15(23)25)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)-2-pyrrolidin-3-yl-3-(2,2,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one?
7-(oxan-4-yl)-2-pyrrolidin-3-yl-3-(2,2,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 371.36 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxan-4-yl)-2-pyrrolidin-3-yl-3-(2,2,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 118208249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).