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

C23H26FN7O2 — CID 166580311

IUPAC2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
SMILESCOc1cc(-c2ccc(-c3ncc(N(C)[C@H]4C[C@H]5CCC[C@H](N5)[C@H]4F)nn3)c(O)c2)cnn1
InChIInChI=1S/C23H26FN7O2/c1-31(18-10-15-4-3-5-17(27-15)22(18)24)20-12-25-23(30-28-20)16-7-6-13(8-19(16)32)14-9-21(33-2)29-26-11-14/h6-9,11-12,15,17-18,22,27,32H,3-5,10H2,1-2H3/t15-,17+,18+,22-/m1/s1
InChIKeyDMVYJLXAAHHPHV-VIRVFLBCSA-N
MW451.51 g/mol
LogP2.77
Rot. Bonds5

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

2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol (PubChem CID 166580311) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is 2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
PubChem CID166580311
Molecular FormulaC23H26FN7O2
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC Name2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
SMILESCOc1cc(-c2ccc(-c3ncc(N(C)[C@H]4C[C@H]5CCC[C@H](N5)[C@H]4F)nn3)c(O)c2)cnn1
InChIInChI=1S/C23H26FN7O2/c1-31(18-10-15-4-3-5-17(27-15)22(18)24)20-12-25-23(30-28-20)16-7-6-13(8-19(16)32)14-9-21(33-2)29-26-11-14/h6-9,11-12,15,17-18,22,27,32H,3-5,10H2,1-2H3/t15-,17+,18+,22-/m1/s1
InChIKeyDMVYJLXAAHHPHV-VIRVFLBCSA-N
XLogP2.77
TPSA109.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[6-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536431
5-(5-fluoro-1H-pyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol
CID 139536980
3-Fluoro-5-(2-methoxy-4-pyridinyl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol
CID 136377173
5-(5-Fluoropyrimidin-2-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 139536558
5-(4-Fluoro-2-pyridinyl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 139536867
2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol;2,2,2-trifluoroacetic acid
CID 139537168
2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol
CID 139537169
5-[2-(Difluoromethoxy)-4-pyridinyl]-2-[6-[(1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)methylamino]pyridazin-3-yl]phenol
CID 153532638
2-[6-[(1,5-Dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)methylamino]pyridazin-3-yl]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol
CID 153532639
2-[6-[[1-(1,5-Dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-fluoroethyl]amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol
CID 153532645
2-[6-[(2-Cyclopropyl-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol
CID 153532654
2-[6-[[1-(1,5-Dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-fluoroethyl]amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol
CID 153532670

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol?
The IUPAC name of 2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol (CID 166580311) is 2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol.
What is the SMILES notation for 2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol?
The canonical SMILES for 2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol is COc1cc(-c2ccc(-c3ncc(N(C)[C@H]4C[C@H]5CCC[C@H](N5)[C@H]4F)nn3)c(O)c2)cnn1.
What is the InChIKey of 2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol?
The InChIKey is DMVYJLXAAHHPHV-VIRVFLBCSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-31(18-10-15-4-3-5-17(27-15)22(18)24)20-12-25-23(30-28-20)16-7-6-13(8-19(16)32)14-9-21(33-2)29-26-11-14/h6-9,11-12,15,17-18,22,27,32H,3-5,10H2,1-2H3/t15-,17+,18+,22-/m1/s1.
What are the key properties of 2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol?
2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol has a molecular weight of 451.51 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol is sourced from PubChem (CID 166580311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).