3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

C17H11F3N4O4 — CID 142412745

IUPAC3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCc1nc(Cn2c(=O)oc3ccc(-c4ccc(OC(F)(F)F)cc4)nc32)no1
InChIInChI=1S/C17H11F3N4O4/c1-9-21-14(23-28-9)8-24-15-13(26-16(24)25)7-6-12(22-15)10-2-4-11(5-3-10)27-17(18,19)20/h2-7H,8H2,1H3
InChIKeyIRWYLMHWNWFKSP-UHFFFAOYSA-N
MW392.29 g/mol
LogP3.29
Rot. Bonds4

About 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 142412745) has the molecular formula C17H11F3N4O4 and a molecular weight of 392.29 g/mol. Its IUPAC name is 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID142412745
Molecular FormulaC17H11F3N4O4
Molecular Weight392.29 g/mol
Exact Mass392.07
IUPAC Name3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCc1nc(Cn2c(=O)oc3ccc(-c4ccc(OC(F)(F)F)cc4)nc32)no1
InChIInChI=1S/C17H11F3N4O4/c1-9-21-14(23-28-9)8-24-15-13(26-16(24)25)7-6-12(22-15)10-2-4-11(5-3-10)27-17(18,19)20/h2-7H,8H2,1H3
InChIKeyIRWYLMHWNWFKSP-UHFFFAOYSA-N
XLogP3.29
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 142412745) is 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is Cc1nc(Cn2c(=O)oc3ccc(-c4ccc(OC(F)(F)F)cc4)nc32)no1.
What is the InChIKey of 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is IRWYLMHWNWFKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O4/c1-9-21-14(23-28-9)8-24-15-13(26-16(24)25)7-6-12(22-15)10-2-4-11(5-3-10)27-17(18,19)20/h2-7H,8H2,1H3.
What are the key properties of 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 392.29 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 142412745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).