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

C22H21F2N5O2 — CID 154676970

IUPAC2-[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
SMILESCO[C@@H]1/C(=C\c2cnc(-c3ccc(-n4ccnc4)cc3O)cn2)C[C@H]2N[C@@H]1CC2(F)F
InChIInChI=1S/C22H21F2N5O2/c1-31-21-13(7-20-22(23,24)9-17(21)28-20)6-14-10-27-18(11-26-14)16-3-2-15(8-19(16)30)29-5-4-25-12-29/h2-6,8,10-12,17,20-21,28,30H,7,9H2,1H3/b13-6-/t17-,20-,21-/m1/s1
InChIKeySDQIBCOXZXSBDZ-MJZYEPHCSA-N
MW425.44 g/mol
LogP3.20
Rot. Bonds4

About 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

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 (PubChem CID 154676970) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID154676970
Molecular FormulaC22H21F2N5O2
Molecular Weight425.44 g/mol
Exact Mass425.17
IUPAC Name2-[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
SMILESCO[C@@H]1/C(=C\c2cnc(-c3ccc(-n4ccnc4)cc3O)cn2)C[C@H]2N[C@@H]1CC2(F)F
InChIInChI=1S/C22H21F2N5O2/c1-31-21-13(7-20-22(23,24)9-17(21)28-20)6-14-10-27-18(11-26-14)16-3-2-15(8-19(16)30)29-5-4-25-12-29/h2-6,8,10-12,17,20-21,28,30H,7,9H2,1H3/b13-6-/t17-,20-,21-/m1/s1
InChIKeySDQIBCOXZXSBDZ-MJZYEPHCSA-N
XLogP3.20
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[5-[(Z)-[(3S)-3-fluoropiperidin-4-ylidene]methyl]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 155047272
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
6-[6-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol
CID 167369672
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-[(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-[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-[6-[(Z)-[(2S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370110
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1/C(=C\c2cnc(-c3ccc(-n4ccnc4)cc3O)cn2)C[C@H]2N[C@@H]1CC2(F)F.
What is the InChIKey of 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?
The InChIKey is SDQIBCOXZXSBDZ-MJZYEPHCSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c1-31-21-13(7-20-22(23,24)9-17(21)28-20)6-14-10-27-18(11-26-14)16-3-2-15(8-19(16)30)29-5-4-25-12-29/h2-6,8,10-12,17,20-21,28,30H,7,9H2,1H3/b13-6-/t17-,20-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 425.44 g/mol, XLogP of 3.20, 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,2R,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 154676970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).