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

C20H21F2N7O — CID 166580242

IUPAC2-[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
SMILESCN(c1cnc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1CC2NC(C[C@@H]2F)[C@H]1F
InChIInChI=1S/C20H21F2N7O/c1-28(16-8-14-13(21)7-15(25-14)19(16)22)18-9-24-20(27-26-18)12-3-2-11(6-17(12)30)29-5-4-23-10-29/h2-6,9-10,13-16,19,25,30H,7-8H2,1H3/t13-,14?,15?,16+,19+/m0/s1
InChIKeyBEKUBNQJWMCBRH-AGHOITTASA-N
MW413.43 g/mol
LogP2.05
Rot. Bonds4

About 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

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 (PubChem CID 166580242) has the molecular formula C20H21F2N7O and a molecular weight of 413.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID166580242
Molecular FormulaC20H21F2N7O
Molecular Weight413.43 g/mol
Exact Mass413.18
IUPAC Name2-[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
SMILESCN(c1cnc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1CC2NC(C[C@@H]2F)[C@H]1F
InChIInChI=1S/C20H21F2N7O/c1-28(16-8-14-13(21)7-15(25-14)19(16)22)18-9-24-20(27-26-18)12-3-2-11(6-17(12)30)29-5-4-23-10-29/h2-6,9-10,13-16,19,25,30H,7-8H2,1H3/t13-,14?,15?,16+,19+/m0/s1
InChIKeyBEKUBNQJWMCBRH-AGHOITTASA-N
XLogP2.05
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
(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-[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
5-imidazol-1-yl-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol
CID 155047262
2-[6-[(3,3-difluoropiperidin-4-yl)-methylamino]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 155047500
2-[3-[[(1S,2R,3R,5S,6S)-2,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777732
2-[6-[[(1R,2S,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 166586338
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
5-[6-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one
CID 166580561
2-[3-[[(1R,2R,4R)-2,4-difluorocyclopentyl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 166971589

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(c1cnc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1CC2NC(C[C@@H]2F)[C@H]1F.
What is the InChIKey of 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?
The InChIKey is BEKUBNQJWMCBRH-AGHOITTASA-N. The full InChI is InChI=1S/C20H21F2N7O/c1-28(16-8-14-13(21)7-15(25-14)19(16)22)18-9-24-20(27-26-18)12-3-2-11(6-17(12)30)29-5-4-23-10-29/h2-6,9-10,13-16,19,25,30H,7-8H2,1H3/t13-,14?,15?,16+,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 413.43 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166580242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).