[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C22H18F4N4O2 — CID 149143575

IUPAC[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1c(F)cccc1-c1ncco1)N1C2CCC1C(Cc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C22H18F4N4O2/c23-16-3-1-2-15(20-27-6-7-32-20)19(16)21(31)30-14-4-5-17(30)12(9-14)8-13-10-29-18(11-28-13)22(24,25)26/h1-3,6-7,10-12,14,17H,4-5,8-9H2
InChIKeyRJIBGGNWJIMNHH-UHFFFAOYSA-N
MW446.40 g/mol
LogP4.53
Rot. Bonds4

About [2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 149143575) has the molecular formula C22H18F4N4O2 and a molecular weight of 446.40 g/mol. Its IUPAC name is [2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID149143575
Molecular FormulaC22H18F4N4O2
Molecular Weight446.40 g/mol
Exact Mass446.14
IUPAC Name[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1c(F)cccc1-c1ncco1)N1C2CCC1C(Cc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C22H18F4N4O2/c23-16-3-1-2-15(20-27-6-7-32-20)19(16)21(31)30-14-4-5-17(30)12(9-14)8-13-10-29-18(11-28-13)22(24,25)26/h1-3,6-7,10-12,14,17H,4-5,8-9H2
InChIKeyRJIBGGNWJIMNHH-UHFFFAOYSA-N
XLogP4.53
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US9586962, Example 451
CID 70982026
[2-[(5-Fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone
CID 90411925
[2-[(5-Fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(4-methyl-1,3-oxazol-2-yl)-2-pyridinyl]methanone
CID 90411996
(R/S)-(3-methyl-2-(oxazol-2-yl)phenyl)-2-((5-(trifluoromethyl)pyridin-2-yl)oxy)-7-azabicyclo[2.2.1]heptan-7-yl)methanone
CID 90442521
[3-Methyl-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90445389
[3-Fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90445424
(3-fluoro-2-(oxazol-2-yl)phenyl)((1S,2R,4R)-2-((5-(trifluoromethyl)pyridin-2-yl)amino)-7-azabicyclo[2.2.1]heptan-7-yl)methanone
CID 90445450
(4-fluoro-2-(oxazol-2-yl)phenyl)((2S*,3R*)-2-methyl-3-((5-(trifluoromethyl)pyrazin-2-yl)amino)piperidin-1-yl)methanone
CID 117630965
(5-fluoro-2-(oxazol-2-yl)phenyl)((2S,3R)-2-methyl-3-((5-(trifluoromethyl)pyrazin-2-yl)oxy)piperidin-1-yl)methanone
CID 117631036
US9611277, Example 202
CID 117637418
US9611277, Example 292
CID 117637500
US9611277, Example 293
CID 117637699

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 149143575) is [2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1c(F)cccc1-c1ncco1)N1C2CCC1C(Cc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of [2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is RJIBGGNWJIMNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O2/c23-16-3-1-2-15(20-27-6-7-32-20)19(16)21(31)30-14-4-5-17(30)12(9-14)8-13-10-29-18(11-28-13)22(24,25)26/h1-3,6-7,10-12,14,17H,4-5,8-9H2.
What are the key properties of [2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 446.40 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 149143575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).