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

C23H24F2N6O2 — CID 172803535

IUPAC2-[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
SMILESC=C(c1cnc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@H]1C[C@@]2(C)N[C@H](CC2(F)F)[C@@H]1OC
InChIInChI=1S/C23H24F2N6O2/c1-13(16-9-22(2)23(24,25)10-17(28-22)20(16)33-3)18-11-27-21(30-29-18)15-5-4-14(8-19(15)32)31-7-6-26-12-31/h4-8,11-12,16-17,20,28,32H,1,9-10H2,2-3H3/t16-,17-,20-,22-/m1/s1
InChIKeyRERHYIHBAQDERI-ZFNVSSEQSA-N
MW454.48 g/mol
LogP3.23
Rot. Bonds5

About 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

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 (PubChem CID 172803535) has the molecular formula C23H24F2N6O2 and a molecular weight of 454.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID172803535
Molecular FormulaC23H24F2N6O2
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name2-[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
SMILESC=C(c1cnc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@H]1C[C@@]2(C)N[C@H](CC2(F)F)[C@@H]1OC
InChIInChI=1S/C23H24F2N6O2/c1-13(16-9-22(2)23(24,25)10-17(28-22)20(16)33-3)18-11-27-21(30-29-18)15-5-4-14(8-19(15)32)31-7-6-26-12-31/h4-8,11-12,16-17,20,28,32H,1,9-10H2,2-3H3/t16-,17-,20-,22-/m1/s1
InChIKeyRERHYIHBAQDERI-ZFNVSSEQSA-N
XLogP3.23
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[1-[(1R,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]ethenyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 167306030
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
2-[5-[(Z)-[(1R,4R)-7,7-difluoro-4-methoxy-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 167368518
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-[3-[1-[(1R,2S,5R)-5-ethyl-4,4-difluoro-2-methoxy-5-methylcyclohexyl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 166971616
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-[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
2-[6-[[(1S,3S,5R)-7,7-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369792
2-[6-[(1S,2R,5S)-5-ethyl-2-fluoro-5-methylcyclohexyl]oxy-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 167305899
5-imidazol-1-yl-2-[6-[[(1S,3R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]phenol
CID 166580362
2-[6-[(3,3-difluoropiperidin-4-yl)-methylamino]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 155047500

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(c1cnc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@H]1C[C@@]2(C)N[C@H](CC2(F)F)[C@@H]1OC.
What is the InChIKey of 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?
The InChIKey is RERHYIHBAQDERI-ZFNVSSEQSA-N. The full InChI is InChI=1S/C23H24F2N6O2/c1-13(16-9-22(2)23(24,25)10-17(28-22)20(16)33-3)18-11-27-21(30-29-18)15-5-4-14(8-19(15)32)31-7-6-26-12-31/h4-8,11-12,16-17,20,28,32H,1,9-10H2,2-3H3/t16-,17-,20-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 454.48 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172803535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).