3-[(2S)-2-pyrimidin-2-ylpropyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

C20H15F3N4O3 — CID 142412837

About 3-[(2S)-2-pyrimidin-2-ylpropyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

3-[(2S)-2-pyrimidin-2-ylpropyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 142412837) has the molecular formula C20H15F3N4O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is 3-[(2S)-2-pyrimidin-2-ylpropyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[(2S)-2-pyrimidin-2-ylpropyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
• PubChem CID: 142412837
• Molecular Formula: C20H15F3N4O3
• Molecular Weight: 416.36 g/mol
• Exact Mass: 416.11
• IUPAC Name: 3-[(2S)-2-pyrimidin-2-ylpropyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
• SMILES: C[C@@H](Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21)c1ncccn1
• InChI: InChI=1S/C20H15F3N4O3/c1-12(17-24-9-2-10-25-17)11-27-18-16(29-19(27)28)8-7-15(26-18)13-3-5-14(6-4-13)30-20(21,22)23/h2-10,12H,11H2,1H3/t12-/m0/s1
• InChIKey: HXMVYPNPDPKAEA-LBPRGKRZSA-N
• XLogP: 4.15
• TPSA: 83.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.36
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-pyrimidin-2-ylpropyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?

The IUPAC name of 3-[(2S)-2-pyrimidin-2-ylpropyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 142412837) is 3-[(2S)-2-pyrimidin-2-ylpropyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

What is the SMILES notation for 3-[(2S)-2-pyrimidin-2-ylpropyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?

The canonical SMILES for 3-[(2S)-2-pyrimidin-2-ylpropyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is C[C@@H](Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21)c1ncccn1.

What is the InChIKey of 3-[(2S)-2-pyrimidin-2-ylpropyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?

The InChIKey is HXMVYPNPDPKAEA-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H15F3N4O3/c1-12(17-24-9-2-10-25-17)11-27-18-16(29-19(27)28)8-7-15(26-18)13-3-5-14(6-4-13)30-20(21,22)23/h2-10,12H,11H2,1H3/t12-/m0/s1.

What are the key properties of 3-[(2S)-2-pyrimidin-2-ylpropyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?

3-[(2S)-2-pyrimidin-2-ylpropyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 416.36 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-pyrimidin-2-ylpropyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 142412837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).