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

C23H26F3N5O2 — CID 136621762

IUPAC2-[4-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccccc2C(F)(F)F)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C23H26F3N5O2/c1-14-11-30(12-16-4-2-3-5-18(16)23(24,25)26)13-17(14)20-28-22(32)19-10-27-21(31(19)29-20)15-6-8-33-9-7-15/h2-5,10,14-15,17H,6-9,11-13H2,1H3,(H,28,29,32)
InChIKeyDDBOFPUGVGDYJV-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.57
Rot. Bonds4

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

2-[4-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 136621762) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-[4-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]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-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID136621762
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name2-[4-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccccc2C(F)(F)F)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C23H26F3N5O2/c1-14-11-30(12-16-4-2-3-5-18(16)23(24,25)26)13-17(14)20-28-22(32)19-10-27-21(31(19)29-20)15-6-8-33-9-7-15/h2-5,10,14-15,17H,6-9,11-13H2,1H3,(H,28,29,32)
InChIKeyDDBOFPUGVGDYJV-UHFFFAOYSA-N
XLogP3.57
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.57
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-(trifluoromethyl)phenyl]methyl]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-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 136621762) is 2-[4-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]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-(trifluoromethyl)phenyl]methyl]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-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2ccccc2C(F)(F)F)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.
What is the InChIKey of 2-[4-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is DDBOFPUGVGDYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-14-11-30(12-16-4-2-3-5-18(16)23(24,25)26)13-17(14)20-28-22(32)19-10-27-21(31(19)29-20)15-6-8-33-9-7-15/h2-5,10,14-15,17H,6-9,11-13H2,1H3,(H,28,29,32).
What are the key properties of 2-[4-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[4-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 461.49 g/mol, XLogP of 3.57, 4 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-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136621762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).