(2-bromo-3-fluorophenyl)-[5-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azatricyclo[4.2.0.01,3]octan-2-yl]methanone

C19H14BrF4N3O2 — CID 130178349

IUPAC(2-bromo-3-fluorophenyl)-[5-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azatricyclo[4.2.0.01,3]octan-2-yl]methanone
SMILESO=C(c1cccc(F)c1Br)N1C2CC(Oc3cnc(C(F)(F)F)cn3)C3CCC321
InChIInChI=1S/C19H14BrF4N3O2/c20-16-9(2-1-3-11(16)21)17(28)27-14-6-12(10-4-5-18(10,14)27)29-15-8-25-13(7-26-15)19(22,23)24/h1-3,7-8,10,12,14H,4-6H2
InChIKeyMCWSPMHUEDPVNY-UHFFFAOYSA-N
MW472.24 g/mol
LogP4.22
Rot. Bonds3

About (2-bromo-3-fluorophenyl)-[5-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azatricyclo[4.2.0.01,3]octan-2-yl]methanone

(2-bromo-3-fluorophenyl)-[5-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azatricyclo[4.2.0.01,3]octan-2-yl]methanone (PubChem CID 130178349) has the molecular formula C19H14BrF4N3O2 and a molecular weight of 472.24 g/mol. Its IUPAC name is (2-bromo-3-fluorophenyl)-[5-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azatricyclo[4.2.0.01,3]octan-2-yl]methanone.

Molecular Properties

Compound Name(2-bromo-3-fluorophenyl)-[5-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azatricyclo[4.2.0.01,3]octan-2-yl]methanone
PubChem CID130178349
Molecular FormulaC19H14BrF4N3O2
Molecular Weight472.24 g/mol
Exact Mass471.02
IUPAC Name(2-bromo-3-fluorophenyl)-[5-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azatricyclo[4.2.0.01,3]octan-2-yl]methanone
SMILESO=C(c1cccc(F)c1Br)N1C2CC(Oc3cnc(C(F)(F)F)cn3)C3CCC321
InChIInChI=1S/C19H14BrF4N3O2/c20-16-9(2-1-3-11(16)21)17(28)27-14-6-12(10-4-5-18(10,14)27)29-15-8-25-13(7-26-15)19(22,23)24/h1-3,7-8,10,12,14H,4-6H2
InChIKeyMCWSPMHUEDPVNY-UHFFFAOYSA-N
XLogP4.22
TPSA55.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.24
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90411615
[3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
CID 90404312
[3-methyl-2-(1H-pyrrol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 141490147
(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[(1S,4S,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 140702467
6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 90416346
[2-(triazol-2-yl)phenyl]-[(3R)-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
CID 126746578
(2-pyrimidin-2-ylphenyl)-[3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
CID 134503210
(2-bromo-3-fluorophenyl)-(2,5-dihydropyrrol-1-yl)methanone
CID 131086480
(2-bromo-3-fluorophenyl)-[3-(dimethylamino)azetidin-1-yl]methanone
CID 172646777
(1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane
CID 118939899
tert-butyl 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118939893
(3-fluoro-2-pyridin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90445433

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-fluorophenyl)-[5-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azatricyclo[4.2.0.01,3]octan-2-yl]methanone?
The IUPAC name of (2-bromo-3-fluorophenyl)-[5-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azatricyclo[4.2.0.01,3]octan-2-yl]methanone (CID 130178349) is (2-bromo-3-fluorophenyl)-[5-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azatricyclo[4.2.0.01,3]octan-2-yl]methanone.
What is the SMILES notation for (2-bromo-3-fluorophenyl)-[5-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azatricyclo[4.2.0.01,3]octan-2-yl]methanone?
The canonical SMILES for (2-bromo-3-fluorophenyl)-[5-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azatricyclo[4.2.0.01,3]octan-2-yl]methanone is O=C(c1cccc(F)c1Br)N1C2CC(Oc3cnc(C(F)(F)F)cn3)C3CCC321.
What is the InChIKey of (2-bromo-3-fluorophenyl)-[5-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azatricyclo[4.2.0.01,3]octan-2-yl]methanone?
The InChIKey is MCWSPMHUEDPVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF4N3O2/c20-16-9(2-1-3-11(16)21)17(28)27-14-6-12(10-4-5-18(10,14)27)29-15-8-25-13(7-26-15)19(22,23)24/h1-3,7-8,10,12,14H,4-6H2.
What are the key properties of (2-bromo-3-fluorophenyl)-[5-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azatricyclo[4.2.0.01,3]octan-2-yl]methanone?
(2-bromo-3-fluorophenyl)-[5-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azatricyclo[4.2.0.01,3]octan-2-yl]methanone has a molecular weight of 472.24 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-fluorophenyl)-[5-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azatricyclo[4.2.0.01,3]octan-2-yl]methanone is sourced from PubChem (CID 130178349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).