5-[6-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one

C20H23FN8O — CID 166580561

IUPAC5-[6-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one
SMILESCN(c1cnc(-c2c[nH]c(-n3ccnc3)cc2=O)nn1)[C@@H]1C[C@H]2CCC[C@H](N2)[C@H]1F
InChIInChI=1S/C20H23FN8O/c1-28(15-7-12-3-2-4-14(25-12)19(15)21)18-10-24-20(27-26-18)13-9-23-17(8-16(13)30)29-6-5-22-11-29/h5-6,8-12,14-15,19,25H,2-4,7H2,1H3,(H,23,30)/t12-,14+,15-,19-/m1/s1
InChIKeyQWADLYPPKMDIQE-NMLBAAHISA-N
MW410.46 g/mol
LogP1.47
Rot. Bonds4

About 5-[6-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one

5-[6-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one (PubChem CID 166580561) has the molecular formula C20H23FN8O and a molecular weight of 410.46 g/mol. Its IUPAC name is 5-[6-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one.

Molecular Properties

Compound Name5-[6-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one
PubChem CID166580561
Molecular FormulaC20H23FN8O
Molecular Weight410.46 g/mol
Exact Mass410.20
IUPAC Name5-[6-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one
SMILESCN(c1cnc(-c2c[nH]c(-n3ccnc3)cc2=O)nn1)[C@@H]1C[C@H]2CCC[C@H](N2)[C@H]1F
InChIInChI=1S/C20H23FN8O/c1-28(15-7-12-3-2-4-14(25-12)19(15)21)18-10-24-20(27-26-18)13-9-23-17(8-16(13)30)29-6-5-22-11-29/h5-6,8-12,14-15,19,25H,2-4,7H2,1H3,(H,23,30)/t12-,14+,15-,19-/m1/s1
InChIKeyQWADLYPPKMDIQE-NMLBAAHISA-N
XLogP1.47
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[6-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
The IUPAC name of 5-[6-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one (CID 166580561) is 5-[6-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one.
What is the SMILES notation for 5-[6-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
The canonical SMILES for 5-[6-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one is CN(c1cnc(-c2c[nH]c(-n3ccnc3)cc2=O)nn1)[C@@H]1C[C@H]2CCC[C@H](N2)[C@H]1F.
What is the InChIKey of 5-[6-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
The InChIKey is QWADLYPPKMDIQE-NMLBAAHISA-N. The full InChI is InChI=1S/C20H23FN8O/c1-28(15-7-12-3-2-4-14(25-12)19(15)21)18-10-24-20(27-26-18)13-9-23-17(8-16(13)30)29-6-5-22-11-29/h5-6,8-12,14-15,19,25H,2-4,7H2,1H3,(H,23,30)/t12-,14+,15-,19-/m1/s1.
What are the key properties of 5-[6-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
5-[6-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one has a molecular weight of 410.46 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one is sourced from PubChem (CID 166580561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).