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

C23H23F2N5O2 — CID 167368518

IUPAC2-[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
SMILESCO[C@@H]1/C(=C\c2cnc(-c3ccc(-n4ccnc4)cc3O)cn2)C[C@@]2(C)NC1CC2(F)F
InChIInChI=1S/C23H23F2N5O2/c1-22-9-14(21(32-2)18(29-22)10-23(22,24)25)7-15-11-28-19(12-27-15)17-4-3-16(8-20(17)31)30-6-5-26-13-30/h3-8,11-13,18,21,29,31H,9-10H2,1-2H3/b14-7-/t18?,21-,22-/m1/s1
InChIKeyAATJXSYOJQAIJF-WSNYNDJCSA-N
MW439.47 g/mol
LogP3.59
Rot. Bonds4

About 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

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 (PubChem CID 167368518) has the molecular formula C23H23F2N5O2 and a molecular weight of 439.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167368518
Molecular FormulaC23H23F2N5O2
Molecular Weight439.47 g/mol
Exact Mass439.18
IUPAC Name2-[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
SMILESCO[C@@H]1/C(=C\c2cnc(-c3ccc(-n4ccnc4)cc3O)cn2)C[C@@]2(C)NC1CC2(F)F
InChIInChI=1S/C23H23F2N5O2/c1-22-9-14(21(32-2)18(29-22)10-23(22,24)25)7-15-11-28-19(12-27-15)17-4-3-16(8-20(17)31)30-6-5-26-13-30/h3-8,11-13,18,21,29,31H,9-10H2,1-2H3/b14-7-/t18?,21-,22-/m1/s1
InChIKeyAATJXSYOJQAIJF-WSNYNDJCSA-N
XLogP3.59
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
2-[5-[(Z)-[(3S)-3-fluoropiperidin-4-ylidene]methyl]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 155047272
2-[5-[(Z)-[(2S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 167368571
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-[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
2-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 167368224
2-[6-[(Z)-[(1S,4R,5R)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369760
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-[5-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 155047142
2-[5-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 167368432
2-[3-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777960
2-[3-[[(1S,3S,4S,5R)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162778112

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1/C(=C\c2cnc(-c3ccc(-n4ccnc4)cc3O)cn2)C[C@@]2(C)NC1CC2(F)F.
What is the InChIKey of 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?
The InChIKey is AATJXSYOJQAIJF-WSNYNDJCSA-N. The full InChI is InChI=1S/C23H23F2N5O2/c1-22-9-14(21(32-2)18(29-22)10-23(22,24)25)7-15-11-28-19(12-27-15)17-4-3-16(8-20(17)31)30-6-5-26-13-30/h3-8,11-13,18,21,29,31H,9-10H2,1-2H3/b14-7-/t18?,21-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 439.47 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167368518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).