5-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one

C25H29FN6O2 — CID 167305695

About 5-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one

5-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one (PubChem CID 167305695) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol. Its IUPAC name is 5-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 5-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one
• PubChem CID: 167305695
• Molecular Formula: C25H29FN6O2
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.23
• IUPAC Name: 5-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one
• SMILES: CN(c1cnc(-c2ccc(-c3cc(=O)n(C)cc3F)cc2O)nn1)[C@@H]1C[C@H]2CCC[C@@](C)(C1)N2
• InChI: InChI=1S/C25H29FN6O2/c1-25-8-4-5-16(28-25)10-17(12-25)32(3)22-13-27-24(30-29-22)18-7-6-15(9-21(18)33)19-11-23(34)31(2)14-20(19)26/h6-7,9,11,13-14,16-17,28,33H,4-5,8,10,12H2,1-3H3/t16-,17-,25+/m1/s1
• InChIKey: VQDWRUKOPPDZJY-BFIDETRKSA-N
• XLogP: 3.25
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one?

The IUPAC name of 5-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one (CID 167305695) is 5-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one.

What is the SMILES notation for 5-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one?

The canonical SMILES for 5-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one is CN(c1cnc(-c2ccc(-c3cc(=O)n(C)cc3F)cc2O)nn1)[C@@H]1C[C@H]2CCC[C@@](C)(C1)N2.

What is the InChIKey of 5-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one?

The InChIKey is VQDWRUKOPPDZJY-BFIDETRKSA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-25-8-4-5-16(28-25)10-17(12-25)32(3)22-13-27-24(30-29-22)18-7-6-15(9-21(18)33)19-11-23(34)31(2)14-20(19)26/h6-7,9,11,13-14,16-17,28,33H,4-5,8,10,12H2,1-3H3/t16-,17-,25+/m1/s1.

What are the key properties of 5-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one?

5-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one has a molecular weight of 464.55 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 167305695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).