6-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one

C18H9F6N5O2 — CID 171807113

IUPAC6-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1[nH]c(OCC(F)(F)F)nn2c(-c3cc(F)c(F)c(F)c3)c(-c3ccccn3)nc12
InChIInChI=1S/C18H9F6N5O2/c19-9-5-8(6-10(20)12(9)21)14-13(11-3-1-2-4-25-11)26-15-16(30)27-17(28-29(14)15)31-7-18(22,23)24/h1-6H,7H2,(H,27,28,30)
InChIKeyPCKJVUGGUJQTFQ-UHFFFAOYSA-N
MW441.29 g/mol
LogP3.51
Rot. Bonds4

About 6-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one

6-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one (PubChem CID 171807113) has the molecular formula C18H9F6N5O2 and a molecular weight of 441.29 g/mol. Its IUPAC name is 6-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one
PubChem CID171807113
Molecular FormulaC18H9F6N5O2
Molecular Weight441.29 g/mol
Exact Mass441.07
IUPAC Name6-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1[nH]c(OCC(F)(F)F)nn2c(-c3cc(F)c(F)c(F)c3)c(-c3ccccn3)nc12
InChIInChI=1S/C18H9F6N5O2/c19-9-5-8(6-10(20)12(9)21)14-13(11-3-1-2-4-25-11)26-15-16(30)27-17(28-29(14)15)31-7-18(22,23)24/h1-6H,7H2,(H,27,28,30)
InChIKeyPCKJVUGGUJQTFQ-UHFFFAOYSA-N
XLogP3.51
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-phenyl-2-(2,2,2-trifluoroethoxy)-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one
CID 171806725
2-prop-2-ynoxy-6-pyridin-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one
CID 171806826
7-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-8-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806843
2-prop-2-ynoxy-7-pyridin-2-yl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806898
6-(difluoromethyl)-2-(1,1-difluoropropan-2-yloxy)-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one
CID 171807179
3-cyclopropylimidazolidine-2,4-dione;2-(3,4,5-trifluorophenyl)pyridine
CID 143380599
8-(4-chloro-3-fluorophenyl)-7-ethyl-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807114
8-[1-[2-(methylamino)ethyl]imidazol-4-yl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136959858
4-pyridin-2-yl-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 113241920
8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807100
4-pyridin-2-yl-2,6-bis(trifluoromethyl)pyridine
CID 122219942
7-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429426

Frequently Asked Questions

What is the IUPAC name of 6-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one (CID 171807113) is 6-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 6-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one is O=c1[nH]c(OCC(F)(F)F)nn2c(-c3cc(F)c(F)c(F)c3)c(-c3ccccn3)nc12.
What is the InChIKey of 6-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is PCKJVUGGUJQTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F6N5O2/c19-9-5-8(6-10(20)12(9)21)14-13(11-3-1-2-4-25-11)26-15-16(30)27-17(28-29(14)15)31-7-18(22,23)24/h1-6H,7H2,(H,27,28,30).
What are the key properties of 6-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one?
6-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 441.29 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 171807113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).