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

C21H26FN9O — CID 166580675

IUPAC2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-(trideuteriomethyl)amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
SMILES[2H]C([2H])([2H])N(c1cnc(-c2ccc(-c3nnn(C)n3)cc2O)nn1)[C@@H]1C[C@@H]2CCC[C@](C)(N2)[C@@H]1F
InChIInChI=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/i2D3
InChIKeyUYXYNJBFIOQILR-GECOQGPQSA-N
MW442.52 g/mol
LogP1.88
Rot. Bonds5

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

2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-(trideuteriomethyl)amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol (PubChem CID 166580675) 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]-(trideuteriomethyl)amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-(trideuteriomethyl)amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
PubChem CID166580675
Molecular FormulaC21H26FN9O
Molecular Weight442.52 g/mol
Exact Mass442.24
IUPAC Name2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-(trideuteriomethyl)amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
SMILES[2H]C([2H])([2H])N(c1cnc(-c2ccc(-c3nnn(C)n3)cc2O)nn1)[C@@H]1C[C@@H]2CCC[C@](C)(N2)[C@@H]1F
InChIInChI=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/i2D3
InChIKeyUYXYNJBFIOQILR-GECOQGPQSA-N
XLogP1.88
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-(trideuteriomethyl)amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol with MolForge

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Related Compounds

2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-(trideuteriomethyl)amino]-1,2,4-triazin-3-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol
CID 166580261
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
2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methyl-1,2,4-triazol-3-yl)phenol
CID 167302063
2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
CID 166580707
2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
CID 167306321
2-[6-[[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
CID 174033644
2-[6-[cyclopropyl-[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol
CID 166580786
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
4-[4-[6-[cyclopropyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one
CID 167302071
2-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluoro-3,7-dimethylcyclooctyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol
CID 167302053
5-([1,3]dioxolo[4,5-b]pyridin-6-yl)-2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]phenol
CID 166580343
2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 166580644

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]-(trideuteriomethyl)amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-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]-(trideuteriomethyl)amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol (CID 166580675) is 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-(trideuteriomethyl)amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-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]-(trideuteriomethyl)amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-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]-(trideuteriomethyl)amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol is [2H]C([2H])([2H])N(c1cnc(-c2ccc(-c3nnn(C)n3)cc2O)nn1)[C@@H]1C[C@@H]2CCC[C@](C)(N2)[C@@H]1F.
What is the InChIKey of 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-(trideuteriomethyl)amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol?
The InChIKey is UYXYNJBFIOQILR-GECOQGPQSA-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/i2D3.
What are the key properties of 2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-(trideuteriomethyl)amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol?
2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-(trideuteriomethyl)amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-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]-(trideuteriomethyl)amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol is sourced from PubChem (CID 166580675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).