2-[6-[[(1R,2S,3S,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol

C20H20F2N6O3 — CID 166580513

IUPAC2-[6-[[(1R,2S,3S,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
SMILESCO[C@@H]1[C@@H](Oc2cnc(-c3ccc(-n4ccnc4)cc3O)nn2)C[C@H]2N[C@@H]1CC2(F)F
InChIInChI=1S/C20H20F2N6O3/c1-30-18-13-8-20(21,22)16(25-13)7-15(18)31-17-9-24-19(27-26-17)12-3-2-11(6-14(12)29)28-5-4-23-10-28/h2-6,9-10,13,15-16,18,25,29H,7-8H2,1H3/t13-,15+,16-,18+/m1/s1
InChIKeyRGFVAIAIXRTYGQ-VUNQQRPYSA-N
MW430.42 g/mol
LogP1.96
Rot. Bonds5

About 2-[6-[[(1R,2S,3S,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol

2-[6-[[(1R,2S,3S,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol (PubChem CID 166580513) has the molecular formula C20H20F2N6O3 and a molecular weight of 430.42 g/mol. Its IUPAC name is 2-[6-[[(1R,2S,3S,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[6-[[(1R,2S,3S,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
PubChem CID166580513
Molecular FormulaC20H20F2N6O3
Molecular Weight430.42 g/mol
Exact Mass430.16
IUPAC Name2-[6-[[(1R,2S,3S,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
SMILESCO[C@@H]1[C@@H](Oc2cnc(-c3ccc(-n4ccnc4)cc3O)nn2)C[C@H]2N[C@@H]1CC2(F)F
InChIInChI=1S/C20H20F2N6O3/c1-30-18-13-8-20(21,22)16(25-13)7-15(18)31-17-9-24-19(27-26-17)12-3-2-11(6-14(12)29)28-5-4-23-10-28/h2-6,9-10,13,15-16,18,25,29H,7-8H2,1H3/t13-,15+,16-,18+/m1/s1
InChIKeyRGFVAIAIXRTYGQ-VUNQQRPYSA-N
XLogP1.96
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6-[[(1R,2S,3S,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol with MolForge

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Related Compounds

2-[6-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166580153
2-[6-[[(1S,2R,3R,5S,6R)-5-deuterio-2,6-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166579901
2-[6-[(1S,2R,5S)-5-ethyl-2-fluoro-5-methylcyclohexyl]oxy-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 167305899
2-[6-[1-[(1R,3R,4R,5R)-7,7-difluoro-4-methoxy-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 172803535
2-[5-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 154676970
5-imidazol-1-yl-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol
CID 155047262
5-imidazol-1-yl-2-[6-[1-(2,2,6,6-tetramethylpiperidin-4-yl)ethenyl]-1,2,4-triazin-3-yl]phenol
CID 155047259
2-[6-[(3,3-difluoropiperidin-4-yl)-methylamino]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 155047500
2-[6-[[(2R,3R,6S)-2,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166580242
5-imidazol-1-yl-2-[3-[[(3S,6R)-6-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]phenol
CID 162777831
2-[5-[[(1S,3S,4S,7S)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 167368308
2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166579919

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,2S,3S,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 2-[6-[[(1R,2S,3S,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol (CID 166580513) is 2-[6-[[(1R,2S,3S,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[6-[[(1R,2S,3S,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[6-[[(1R,2S,3S,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol is CO[C@@H]1[C@@H](Oc2cnc(-c3ccc(-n4ccnc4)cc3O)nn2)C[C@H]2N[C@@H]1CC2(F)F.
What is the InChIKey of 2-[6-[[(1R,2S,3S,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
The InChIKey is RGFVAIAIXRTYGQ-VUNQQRPYSA-N. The full InChI is InChI=1S/C20H20F2N6O3/c1-30-18-13-8-20(21,22)16(25-13)7-15(18)31-17-9-24-19(27-26-17)12-3-2-11(6-14(12)29)28-5-4-23-10-28/h2-6,9-10,13,15-16,18,25,29H,7-8H2,1H3/t13-,15+,16-,18+/m1/s1.
What are the key properties of 2-[6-[[(1R,2S,3S,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
2-[6-[[(1R,2S,3S,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol has a molecular weight of 430.42 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,2S,3S,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 166580513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).