(R)-[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanol

C21H19F4N5O2 — CID 146513635

About (R)-[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanol

(R)-[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanol (PubChem CID 146513635) has the molecular formula C21H19F4N5O2 and a molecular weight of 449.41 g/mol. Its IUPAC name is (R)-[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanol.

Molecular Properties

• Compound Name: (R)-[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanol
• PubChem CID: 146513635
• Molecular Formula: C21H19F4N5O2
• Molecular Weight: 449.41 g/mol
• Exact Mass: 449.15
• IUPAC Name: (R)-[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanol
• SMILES: O[C@H](c1c(F)cccc1-c1ncco1)N1CC2CC(Nc3ncc(C(F)(F)F)cn3)C1C2
• InChI: InChI=1S/C21H19F4N5O2/c22-14-3-1-2-13(18-26-4-5-32-18)17(14)19(31)30-10-11-6-15(16(30)7-11)29-20-27-8-12(9-28-20)21(23,24)25/h1-5,8-9,11,15-16,19,31H,6-7,10H2,(H,27,28,29)/t11?,15?,16?,19-/m1/s1
• InChIKey: LUTDYJNFKJZAFZ-HRVBGVNRSA-N
• XLogP: 3.86
• TPSA: 87.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.41
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (R)-[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanol?

The IUPAC name of (R)-[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanol (CID 146513635) is (R)-[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanol.

What is the SMILES notation for (R)-[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanol?

The canonical SMILES for (R)-[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanol is O[C@H](c1c(F)cccc1-c1ncco1)N1CC2CC(Nc3ncc(C(F)(F)F)cn3)C1C2.

What is the InChIKey of (R)-[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanol?

The InChIKey is LUTDYJNFKJZAFZ-HRVBGVNRSA-N. The full InChI is InChI=1S/C21H19F4N5O2/c22-14-3-1-2-13(18-26-4-5-32-18)17(14)19(31)30-10-11-6-15(16(30)7-11)29-20-27-8-12(9-28-20)21(23,24)25/h1-5,8-9,11,15-16,19,31H,6-7,10H2,(H,27,28,29)/t11?,15?,16?,19-/m1/s1.

What are the key properties of (R)-[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanol?

(R)-[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanol has a molecular weight of 449.41 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanol is sourced from PubChem (CID 146513635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).