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

C23H26F3N5O3 — CID 136621752

IUPAC2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2cccc(OC(F)(F)F)c2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C23H26F3N5O3/c1-14-11-30(12-15-3-2-4-17(9-15)34-23(24,25)26)13-18(14)20-28-22(32)19-10-27-21(31(19)29-20)16-5-7-33-8-6-16/h2-4,9-10,14,16,18H,5-8,11-13H2,1H3,(H,28,29,32)
InChIKeyVRMDFCMRGDLKPP-UHFFFAOYSA-N
MW477.49 g/mol
LogP3.45
Rot. Bonds5

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

2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 136621752) has the molecular formula C23H26F3N5O3 and a molecular weight of 477.49 g/mol. Its IUPAC name is 2-[4-methyl-1-[[3-(trifluoromethoxy)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-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID136621752
Molecular FormulaC23H26F3N5O3
Molecular Weight477.49 g/mol
Exact Mass477.20
IUPAC Name2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2cccc(OC(F)(F)F)c2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C23H26F3N5O3/c1-14-11-30(12-15-3-2-4-17(9-15)34-23(24,25)26)13-18(14)20-28-22(32)19-10-27-21(31(19)29-20)16-5-7-33-8-6-16/h2-4,9-10,14,16,18H,5-8,11-13H2,1H3,(H,28,29,32)
InChIKeyVRMDFCMRGDLKPP-UHFFFAOYSA-N
XLogP3.45
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-[[3-(trifluoromethoxy)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-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 136621752) is 2-[4-methyl-1-[[3-(trifluoromethoxy)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-[[3-(trifluoromethoxy)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-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2cccc(OC(F)(F)F)c2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.
What is the InChIKey of 2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is VRMDFCMRGDLKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3/c1-14-11-30(12-15-3-2-4-17(9-15)34-23(24,25)26)13-18(14)20-28-22(32)19-10-27-21(31(19)29-20)16-5-7-33-8-6-16/h2-4,9-10,14,16,18H,5-8,11-13H2,1H3,(H,28,29,32).
What are the key properties of 2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[4-methyl-1-[[3-(trifluoromethoxy)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 477.49 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-[[3-(trifluoromethoxy)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 136621752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).