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

C20H22FN7O — CID 166579919

IUPAC2-[6-[[(2S,3R)-2-fluoro-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]1CC2CCC(N2)[C@@H]1F
InChIInChI=1S/C20H22FN7O/c1-27(16-8-12-2-5-15(24-12)19(16)21)18-10-23-20(26-25-18)14-4-3-13(9-17(14)29)28-7-6-22-11-28/h3-4,6-7,9-12,15-16,19,24,29H,2,5,8H2,1H3/t12?,15?,16-,19+/m1/s1
InChIKeyHVWFQMMIHMLFOF-RVYNCYJCSA-N
MW395.44 g/mol
LogP2.10
Rot. Bonds4

About 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

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 (PubChem CID 166579919) has the molecular formula C20H22FN7O and a molecular weight of 395.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
PubChem CID166579919
Molecular FormulaC20H22FN7O
Molecular Weight395.44 g/mol
Exact Mass395.19
IUPAC Name2-[6-[[(2S,3R)-2-fluoro-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]1CC2CCC(N2)[C@@H]1F
InChIInChI=1S/C20H22FN7O/c1-27(16-8-12-2-5-15(24-12)19(16)21)18-10-23-20(26-25-18)14-4-3-13(9-17(14)29)28-7-6-22-11-28/h3-4,6-7,9-12,15-16,19,24,29H,2,5,8H2,1H3/t12?,15?,16-,19+/m1/s1
InChIKeyHVWFQMMIHMLFOF-RVYNCYJCSA-N
XLogP2.10
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-((5-((4-aminopiperidin-1-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)amino)-5-(2-isopropyl-2H-tetrazol-5-yl)phenol
CID 118009188
4-fluoro-5-imidazol-1-yl-2-[6-[[(1R,3S,5S)-1-(methoxymethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol
CID 162650904
4-fluoro-5-imidazol-1-yl-2-[6-[[(1S,3R,5R)-1-(methoxymethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol
CID 162657189
5-imidazol-1-yl-2-[6-[[(1R,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]phenol
CID 162660023
2-Methyl-5-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)-phenol
CID 9794758
2-Methyl-5-(5-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)-phenol
CID 9859850
2-Methyl-5-(6-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)-phenol
CID 10131256
5-(5,6-Dimethyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)-2-methyl-phenol
CID 10199254
1-[4-(3-Hydroxy-4-methyl-phenylamino)-5-isopropyl-pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(3-piperidin-1-yl-propyl)-urea
CID 44389991
2-[6-[Methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol
CID 139536604
4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)phenol
CID 136235684
US10308614, Example 75
CID 137029374

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(c1cnc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1CC2CCC(N2)[C@@H]1F.
What is the InChIKey of 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?
The InChIKey is HVWFQMMIHMLFOF-RVYNCYJCSA-N. The full InChI is InChI=1S/C20H22FN7O/c1-27(16-8-12-2-5-15(24-12)19(16)21)18-10-23-20(26-25-18)14-4-3-13(9-17(14)29)28-7-6-22-11-28/h3-4,6-7,9-12,15-16,19,24,29H,2,5,8H2,1H3/t12?,15?,16-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 395.44 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166579919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).