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

C21H17F4N5O2 — CID 118882370

IUPAC[5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cc(F)ccc1-c1ncco1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C21H17F4N5O2/c22-11-1-3-13(19-26-5-6-32-19)14(7-11)20(31)30-12-2-4-16(30)15(8-12)29-18-10-27-17(9-28-18)21(23,24)25/h1,3,5-7,9-10,12,15-16H,2,4,8H2,(H,28,29)
InChIKeyGGGKWSKOSYRRDB-UHFFFAOYSA-N
MW447.39 g/mol
LogP4.15
Rot. Bonds4

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

[5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 118882370) has the molecular formula C21H17F4N5O2 and a molecular weight of 447.39 g/mol. Its IUPAC name is [5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID118882370
Molecular FormulaC21H17F4N5O2
Molecular Weight447.39 g/mol
Exact Mass447.13
IUPAC Name[5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cc(F)ccc1-c1ncco1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C21H17F4N5O2/c22-11-1-3-13(19-26-5-6-32-19)14(7-11)20(31)30-12-2-4-16(30)15(8-12)29-18-10-27-17(9-28-18)21(23,24)25/h1,3,5-7,9-10,12,15-16H,2,4,8H2,(H,28,29)
InChIKeyGGGKWSKOSYRRDB-UHFFFAOYSA-N
XLogP4.15
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [5-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 118882370) is [5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1cc(F)ccc1-c1ncco1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of [5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is GGGKWSKOSYRRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O2/c22-11-1-3-13(19-26-5-6-32-19)14(7-11)20(31)30-12-2-4-16(30)15(8-12)29-18-10-27-17(9-28-18)21(23,24)25/h1,3,5-7,9-10,12,15-16H,2,4,8H2,(H,28,29).
What are the key properties of [5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 447.39 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 118882370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).