5-(2,2-difluoroethyl)-7-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-8-hydroxypyrido[2,3-b]pyrazin-6-one

C19H14F5N4O3+ — CID 123664732

IUPAC5-(2,2-difluoroethyl)-7-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-8-hydroxypyrido[2,3-b]pyrazin-6-one
SMILESO=c1c(-c2cccc([N+]3=COCC3)c2C(F)(F)F)c(O)c2nccnc2n1CC(F)F
InChIInChI=1S/C19H13F5N4O3/c20-12(21)8-28-17-15(25-4-5-26-17)16(29)13(18(28)30)10-2-1-3-11(14(10)19(22,23)24)27-6-7-31-9-27/h1-5,9,12H,6-8H2/p+1
InChIKeyAKHMLLGKOHUYNA-UHFFFAOYSA-O
MW441.34 g/mol
LogP3.15
Rot. Bonds4

About 5-(2,2-difluoroethyl)-7-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-8-hydroxypyrido[2,3-b]pyrazin-6-one

5-(2,2-difluoroethyl)-7-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-8-hydroxypyrido[2,3-b]pyrazin-6-one (PubChem CID 123664732) has the molecular formula C19H14F5N4O3+ and a molecular weight of 441.34 g/mol. Its IUPAC name is 5-(2,2-difluoroethyl)-7-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-8-hydroxypyrido[2,3-b]pyrazin-6-one.

Molecular Properties

Compound Name5-(2,2-difluoroethyl)-7-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-8-hydroxypyrido[2,3-b]pyrazin-6-one
PubChem CID123664732
Molecular FormulaC19H14F5N4O3+
Molecular Weight441.34 g/mol
Exact Mass441.10
IUPAC Name5-(2,2-difluoroethyl)-7-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-8-hydroxypyrido[2,3-b]pyrazin-6-one
SMILESO=c1c(-c2cccc([N+]3=COCC3)c2C(F)(F)F)c(O)c2nccnc2n1CC(F)F
InChIInChI=1S/C19H13F5N4O3/c20-12(21)8-28-17-15(25-4-5-26-17)16(29)13(18(28)30)10-2-1-3-11(14(10)19(22,23)24)27-6-7-31-9-27/h1-5,9,12H,6-8H2/p+1
InChIKeyAKHMLLGKOHUYNA-UHFFFAOYSA-O
XLogP3.15
TPSA80.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethyl)-7-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-8-hydroxypyrido[2,3-b]pyrazin-6-one?
The IUPAC name of 5-(2,2-difluoroethyl)-7-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-8-hydroxypyrido[2,3-b]pyrazin-6-one (CID 123664732) is 5-(2,2-difluoroethyl)-7-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-8-hydroxypyrido[2,3-b]pyrazin-6-one.
What is the SMILES notation for 5-(2,2-difluoroethyl)-7-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-8-hydroxypyrido[2,3-b]pyrazin-6-one?
The canonical SMILES for 5-(2,2-difluoroethyl)-7-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-8-hydroxypyrido[2,3-b]pyrazin-6-one is O=c1c(-c2cccc([N+]3=COCC3)c2C(F)(F)F)c(O)c2nccnc2n1CC(F)F.
What is the InChIKey of 5-(2,2-difluoroethyl)-7-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-8-hydroxypyrido[2,3-b]pyrazin-6-one?
The InChIKey is AKHMLLGKOHUYNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H13F5N4O3/c20-12(21)8-28-17-15(25-4-5-26-17)16(29)13(18(28)30)10-2-1-3-11(14(10)19(22,23)24)27-6-7-31-9-27/h1-5,9,12H,6-8H2/p+1.
What are the key properties of 5-(2,2-difluoroethyl)-7-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-8-hydroxypyrido[2,3-b]pyrazin-6-one?
5-(2,2-difluoroethyl)-7-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-8-hydroxypyrido[2,3-b]pyrazin-6-one has a molecular weight of 441.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethyl)-7-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-8-hydroxypyrido[2,3-b]pyrazin-6-one is sourced from PubChem (CID 123664732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).