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

C20H15F3N4O3 — CID 142412837

IUPAC3-[(2S)-2-pyrimidin-2-ylpropyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESC[C@@H](Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21)c1ncccn1
InChIInChI=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
InChIKeyHXMVYPNPDPKAEA-LBPRGKRZSA-N
MW416.36 g/mol
LogP4.15
Rot. Bonds5

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 Name3-[(2S)-2-pyrimidin-2-ylpropyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID142412837
Molecular FormulaC20H15F3N4O3
Molecular Weight416.36 g/mol
Exact Mass416.11
IUPAC Name3-[(2S)-2-pyrimidin-2-ylpropyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESC[C@@H](Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21)c1ncccn1
InChIInChI=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
InChIKeyHXMVYPNPDPKAEA-LBPRGKRZSA-N
XLogP4.15
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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).