2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(2,4-difluorophenyl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

C23H23F2N5O — CID 78147192

IUPAC2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(2,4-difluorophenyl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccccc2)CC1C1NC(=O)c2cnc(-c3ccc(F)cc3F)n2N1
InChIInChI=1S/C23H23F2N5O/c1-14-11-29(12-15-5-3-2-4-6-15)13-18(14)21-27-23(31)20-10-26-22(30(20)28-21)17-8-7-16(24)9-19(17)25/h2-10,14,18,21,28H,11-13H2,1H3,(H,27,31)
InChIKeyBSRGCGGLKBXZRJ-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.21
Rot. Bonds4

About 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(2,4-difluorophenyl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(2,4-difluorophenyl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 78147192) has the molecular formula C23H23F2N5O and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(2,4-difluorophenyl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(2,4-difluorophenyl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID78147192
Molecular FormulaC23H23F2N5O
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(2,4-difluorophenyl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccccc2)CC1C1NC(=O)c2cnc(-c3ccc(F)cc3F)n2N1
InChIInChI=1S/C23H23F2N5O/c1-14-11-29(12-15-5-3-2-4-6-15)13-18(14)21-27-23(31)20-10-26-22(30(20)28-21)17-8-7-16(24)9-19(17)25/h2-10,14,18,21,28H,11-13H2,1H3,(H,27,31)
InChIKeyBSRGCGGLKBXZRJ-UHFFFAOYSA-N
XLogP3.21
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(2,4-difluorophenyl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(2,4-difluorophenyl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78147192) is 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(2,4-difluorophenyl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(2,4-difluorophenyl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(2,4-difluorophenyl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2ccccc2)CC1C1NC(=O)c2cnc(-c3ccc(F)cc3F)n2N1.
What is the InChIKey of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(2,4-difluorophenyl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is BSRGCGGLKBXZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O/c1-14-11-29(12-15-5-3-2-4-6-15)13-18(14)21-27-23(31)20-10-26-22(30(20)28-21)17-8-7-16(24)9-19(17)25/h2-10,14,18,21,28H,11-13H2,1H3,(H,27,31).
What are the key properties of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(2,4-difluorophenyl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(2,4-difluorophenyl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 423.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(2,4-difluorophenyl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 78147192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).