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

C21H25FN8O — CID 166580556

IUPAC5-[6-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-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@](C)(N2)[C@H]1F
InChIInChI=1S/C21H25FN8O/c1-21-5-3-4-13(26-21)8-15(19(21)22)29(2)18-11-25-20(28-27-18)14-10-24-17(9-16(14)31)30-7-6-23-12-30/h6-7,9-13,15,19,26H,3-5,8H2,1-2H3,(H,24,31)/t13-,15-,19+,21+/m1/s1
InChIKeyXEMPJDMYTAQOGJ-WAXPWZKESA-N
MW424.48 g/mol
LogP1.86
Rot. Bonds4

About 5-[6-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-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,2S,3R,5R)-2-fluoro-1-methyl-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 166580556) has the molecular formula C21H25FN8O and a molecular weight of 424.48 g/mol. Its IUPAC name is 5-[6-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-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,2S,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one
PubChem CID166580556
Molecular FormulaC21H25FN8O
Molecular Weight424.48 g/mol
Exact Mass424.21
IUPAC Name5-[6-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-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@](C)(N2)[C@H]1F
InChIInChI=1S/C21H25FN8O/c1-21-5-3-4-13(26-21)8-15(19(21)22)29(2)18-11-25-20(28-27-18)14-10-24-17(9-16(14)31)30-7-6-23-12-30/h6-7,9-13,15,19,26H,3-5,8H2,1-2H3,(H,24,31)/t13-,15-,19+,21+/m1/s1
InChIKeyXEMPJDMYTAQOGJ-WAXPWZKESA-N
XLogP1.86
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[6-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-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,2S,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one (CID 166580556) is 5-[6-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-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,2S,3R,5R)-2-fluoro-1-methyl-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,2S,3R,5R)-2-fluoro-1-methyl-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@](C)(N2)[C@H]1F.
What is the InChIKey of 5-[6-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-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 XEMPJDMYTAQOGJ-WAXPWZKESA-N. The full InChI is InChI=1S/C21H25FN8O/c1-21-5-3-4-13(26-21)8-15(19(21)22)29(2)18-11-25-20(28-27-18)14-10-24-17(9-16(14)31)30-7-6-23-12-30/h6-7,9-13,15,19,26H,3-5,8H2,1-2H3,(H,24,31)/t13-,15-,19+,21+/m1/s1.
What are the key properties of 5-[6-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-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,2S,3R,5R)-2-fluoro-1-methyl-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 424.48 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-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 166580556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).