2-[3-[[(1S,2R,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol

C21H24FN7O — CID 162777944

IUPAC2-[3-[[(1S,2R,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
SMILESCN(c1ncc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1CC2CC[C@](C)(N2)[C@@H]1F
InChIInChI=1S/C21H24FN7O/c1-21-6-5-13(25-21)9-17(19(21)22)28(2)20-24-11-16(26-27-20)15-4-3-14(10-18(15)30)29-8-7-23-12-29/h3-4,7-8,10-13,17,19,25,30H,5-6,9H2,1-2H3/t13?,17-,19-,21+/m1/s1
InChIKeyXUFQLXPTETXFHO-HVBAKCMMSA-N
MW409.47 g/mol
LogP2.49
Rot. Bonds4

About 2-[3-[[(1S,2R,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol

2-[3-[[(1S,2R,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol (PubChem CID 162777944) has the molecular formula C21H24FN7O and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[3-[[(1S,2R,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[3-[[(1S,2R,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
PubChem CID162777944
Molecular FormulaC21H24FN7O
Molecular Weight409.47 g/mol
Exact Mass409.20
IUPAC Name2-[3-[[(1S,2R,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
SMILESCN(c1ncc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1CC2CC[C@](C)(N2)[C@@H]1F
InChIInChI=1S/C21H24FN7O/c1-21-6-5-13(25-21)9-17(19(21)22)28(2)20-24-11-16(26-27-20)15-4-3-14(10-18(15)30)29-8-7-23-12-29/h3-4,7-8,10-13,17,19,25,30H,5-6,9H2,1-2H3/t13?,17-,19-,21+/m1/s1
InChIKeyXUFQLXPTETXFHO-HVBAKCMMSA-N
XLogP2.49
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[3-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777955
2-[3-[[(1R,2R,4R)-2,4-difluorocyclopentyl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 166971589
(2R,3R,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octan-6-ol
CID 166971781
2-[3-[[(1S,2R,3R,6S)-2,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 163483093
5-imidazol-1-yl-2-[3-[methyl(piperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 162777580
2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369498
5-imidazol-1-yl-2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
CID 162777616
2-[6-[[(1S,5S,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369685
2-[3-[[(1R,3R,4S,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777760
2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
CID 167369612
2-[6-[[(2S,3S)-2-fluoro-7-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 166586496
2-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162778036

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S,2R,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 2-[3-[[(1S,2R,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol (CID 162777944) is 2-[3-[[(1S,2R,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[3-[[(1S,2R,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[3-[[(1S,2R,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol is CN(c1ncc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1CC2CC[C@](C)(N2)[C@@H]1F.
What is the InChIKey of 2-[3-[[(1S,2R,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
The InChIKey is XUFQLXPTETXFHO-HVBAKCMMSA-N. The full InChI is InChI=1S/C21H24FN7O/c1-21-6-5-13(25-21)9-17(19(21)22)28(2)20-24-11-16(26-27-20)15-4-3-14(10-18(15)30)29-8-7-23-12-29/h3-4,7-8,10-13,17,19,25,30H,5-6,9H2,1-2H3/t13?,17-,19-,21+/m1/s1.
What are the key properties of 2-[3-[[(1S,2R,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
2-[3-[[(1S,2R,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol has a molecular weight of 409.47 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1S,2R,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 162777944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).