2-[1-[(5-fluoro-3-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

C21H27FN6O2 — CID 78147723

IUPAC2-[1-[(5-fluoro-3-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2cncc(F)c2)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1
InChIInChI=1S/C21H27FN6O2/c1-13-10-27(11-14-6-16(22)8-23-7-14)12-17(13)19-25-21(29)18-9-24-20(28(18)26-19)15-2-4-30-5-3-15/h6-9,13,15,17,19,26H,2-5,10-12H2,1H3,(H,25,29)
InChIKeyDTGSBTGXFBVKOM-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.69
Rot. Bonds4

About 2-[1-[(5-fluoro-3-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[1-[(5-fluoro-3-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 78147723) has the molecular formula C21H27FN6O2 and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[1-[(5-fluoro-3-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[1-[(5-fluoro-3-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID78147723
Molecular FormulaC21H27FN6O2
Molecular Weight414.49 g/mol
Exact Mass414.22
IUPAC Name2-[1-[(5-fluoro-3-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2cncc(F)c2)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1
InChIInChI=1S/C21H27FN6O2/c1-13-10-27(11-14-6-16(22)8-23-7-14)12-17(13)19-25-21(29)18-9-24-20(28(18)26-19)15-2-4-30-5-3-15/h6-9,13,15,17,19,26H,2-5,10-12H2,1H3,(H,25,29)
InChIKeyDTGSBTGXFBVKOM-UHFFFAOYSA-N
XLogP1.69
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-fluoro-3-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[1-[(5-fluoro-3-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78147723) is 2-[1-[(5-fluoro-3-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[1-[(5-fluoro-3-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[1-[(5-fluoro-3-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2cncc(F)c2)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1.
What is the InChIKey of 2-[1-[(5-fluoro-3-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is DTGSBTGXFBVKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O2/c1-13-10-27(11-14-6-16(22)8-23-7-14)12-17(13)19-25-21(29)18-9-24-20(28(18)26-19)15-2-4-30-5-3-15/h6-9,13,15,17,19,26H,2-5,10-12H2,1H3,(H,25,29).
What are the key properties of 2-[1-[(5-fluoro-3-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[1-[(5-fluoro-3-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 414.49 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-fluoro-3-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 78147723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).