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

C17H22F3N5O2 — CID 136621751

IUPAC2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(CC(F)(F)F)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C17H22F3N5O2/c1-10-7-24(9-17(18,19)20)8-12(10)14-22-16(26)13-6-21-15(25(13)23-14)11-2-4-27-5-3-11/h6,10-12H,2-5,7-9H2,1H3,(H,22,23,26)
InChIKeyLNKJZSNSMLQSMX-UHFFFAOYSA-N
MW385.39 g/mol
LogP1.91
Rot. Bonds3

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

2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 136621751) has the molecular formula C17H22F3N5O2 and a molecular weight of 385.39 g/mol. Its IUPAC name is 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID136621751
Molecular FormulaC17H22F3N5O2
Molecular Weight385.39 g/mol
Exact Mass385.17
IUPAC Name2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(CC(F)(F)F)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C17H22F3N5O2/c1-10-7-24(9-17(18,19)20)8-12(10)14-22-16(26)13-6-21-15(25(13)23-14)11-2-4-27-5-3-11/h6,10-12H,2-5,7-9H2,1H3,(H,22,23,26)
InChIKeyLNKJZSNSMLQSMX-UHFFFAOYSA-N
XLogP1.91
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 136621751) is 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(CC(F)(F)F)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.
What is the InChIKey of 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is LNKJZSNSMLQSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O2/c1-10-7-24(9-17(18,19)20)8-12(10)14-22-16(26)13-6-21-15(25(13)23-14)11-2-4-27-5-3-11/h6,10-12H,2-5,7-9H2,1H3,(H,22,23,26).
What are the key properties of 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 385.39 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136621751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).