2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol

C21H26FN9O — CID 166580624

About 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol

2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol (PubChem CID 166580624) has the molecular formula C21H26FN9O and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol
• PubChem CID: 166580624
• Molecular Formula: C21H26FN9O
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.24
• IUPAC Name: 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol
• SMILES: [2H]C([2H])([2H])n1nnc(-c2ccc(-c3ncc(N(C)[C@@H]4C[C@@H]5CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)n1
• InChI: InChI=1S/C21H26FN9O/c1-21-8-4-5-13(24-21)10-15(18(21)22)30(2)17-11-23-20(26-25-17)14-7-6-12(9-16(14)32)19-27-29-31(3)28-19/h6-7,9,11,13,15,18,24,32H,4-5,8,10H2,1-3H3/t13-,15+,18+,21-/m0/s1/i3D3
• InChIKey: UYXYNJBFIOQILR-JWHJMIJUSA-N
• XLogP: 1.88
• TPSA: 117.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol?

The IUPAC name of 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol (CID 166580624) is 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol.

What is the SMILES notation for 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol?

The canonical SMILES for 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol is [2H]C([2H])([2H])n1nnc(-c2ccc(-c3ncc(N(C)[C@@H]4C[C@@H]5CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)n1.

What is the InChIKey of 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol?

The InChIKey is UYXYNJBFIOQILR-JWHJMIJUSA-N. The full InChI is InChI=1S/C21H26FN9O/c1-21-8-4-5-13(24-21)10-15(18(21)22)30(2)17-11-23-20(26-25-17)14-7-6-12(9-16(14)32)19-27-29-31(3)28-19/h6-7,9,11,13,15,18,24,32H,4-5,8,10H2,1-3H3/t13-,15+,18+,21-/m0/s1/i3D3.

What are the key properties of 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol?

2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol has a molecular weight of 442.52 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol is sourced from PubChem (CID 166580624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).