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

C21H17F4N5O2 — CID 90445368

IUPAC[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ncco1)N1C2CCC1C(Nc1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C21H17F4N5O2/c22-14-3-1-2-13(17(14)18-26-6-7-32-18)19(31)30-12-4-5-16(30)15(8-12)29-20-27-9-11(10-28-20)21(23,24)25/h1-3,6-7,9-10,12,15-16H,4-5,8H2,(H,27,28,29)
InChIKeyKADXGQDYYXSNKG-UHFFFAOYSA-N
MW447.39 g/mol
LogP4.15
Rot. Bonds4

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

[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90445368) has the molecular formula C21H17F4N5O2 and a molecular weight of 447.39 g/mol. Its IUPAC name is [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90445368
Molecular FormulaC21H17F4N5O2
Molecular Weight447.39 g/mol
Exact Mass447.13
IUPAC Name[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ncco1)N1C2CCC1C(Nc1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C21H17F4N5O2/c22-14-3-1-2-13(17(14)18-26-6-7-32-18)19(31)30-12-4-5-16(30)15(8-12)29-20-27-9-11(10-28-20)21(23,24)25/h1-3,6-7,9-10,12,15-16H,4-5,8H2,(H,27,28,29)
InChIKeyKADXGQDYYXSNKG-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 [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90445368) is [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1cccc(F)c1-c1ncco1)N1C2CCC1C(Nc1ncc(C(F)(F)F)cn1)C2.
What is the InChIKey of [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is KADXGQDYYXSNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O2/c22-14-3-1-2-13(17(14)18-26-6-7-32-18)19(31)30-12-4-5-16(30)15(8-12)29-20-27-9-11(10-28-20)21(23,24)25/h1-3,6-7,9-10,12,15-16H,4-5,8H2,(H,27,28,29).
What are the key properties of [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-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 [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90445368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).