1-[3-[8-[3-(1,1,2,2-tetrafluoroethoxy)anilino]imidazo[1,2-a]pyrazin-3-yl]phenyl]ethanone

C22H16F4N4O2 — CID 155562715

IUPAC1-[3-[8-[3-(1,1,2,2-tetrafluoroethoxy)anilino]imidazo[1,2-a]pyrazin-3-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cnc3c(Nc4cccc(OC(F)(F)C(F)F)c4)nccn23)c1
InChIInChI=1S/C22H16F4N4O2/c1-13(31)14-4-2-5-15(10-14)18-12-28-20-19(27-8-9-30(18)20)29-16-6-3-7-17(11-16)32-22(25,26)21(23)24/h2-12,21H,1H3,(H,27,29)
InChIKeyNCUKEBCWYLQWOY-UHFFFAOYSA-N
MW444.39 g/mol
LogP5.58
Rot. Bonds7

About 1-[3-[8-[3-(1,1,2,2-tetrafluoroethoxy)anilino]imidazo[1,2-a]pyrazin-3-yl]phenyl]ethanone

1-[3-[8-[3-(1,1,2,2-tetrafluoroethoxy)anilino]imidazo[1,2-a]pyrazin-3-yl]phenyl]ethanone (PubChem CID 155562715) has the molecular formula C22H16F4N4O2 and a molecular weight of 444.39 g/mol. Its IUPAC name is 1-[3-[8-[3-(1,1,2,2-tetrafluoroethoxy)anilino]imidazo[1,2-a]pyrazin-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[8-[3-(1,1,2,2-tetrafluoroethoxy)anilino]imidazo[1,2-a]pyrazin-3-yl]phenyl]ethanone
PubChem CID155562715
Molecular FormulaC22H16F4N4O2
Molecular Weight444.39 g/mol
Exact Mass444.12
IUPAC Name1-[3-[8-[3-(1,1,2,2-tetrafluoroethoxy)anilino]imidazo[1,2-a]pyrazin-3-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cnc3c(Nc4cccc(OC(F)(F)C(F)F)c4)nccn23)c1
InChIInChI=1S/C22H16F4N4O2/c1-13(31)14-4-2-5-15(10-14)18-12-28-20-19(27-8-9-30(18)20)29-16-6-3-7-17(11-16)32-22(25,26)21(23)24/h2-12,21H,1H3,(H,27,29)
InChIKeyNCUKEBCWYLQWOY-UHFFFAOYSA-N
XLogP5.58
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-[3-(1,1,2,2-tetrafluoroethoxy)anilino]imidazo[1,2-a]pyrazin-3-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[8-[3-(1,1,2,2-tetrafluoroethoxy)anilino]imidazo[1,2-a]pyrazin-3-yl]phenyl]ethanone (CID 155562715) is 1-[3-[8-[3-(1,1,2,2-tetrafluoroethoxy)anilino]imidazo[1,2-a]pyrazin-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[8-[3-(1,1,2,2-tetrafluoroethoxy)anilino]imidazo[1,2-a]pyrazin-3-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[8-[3-(1,1,2,2-tetrafluoroethoxy)anilino]imidazo[1,2-a]pyrazin-3-yl]phenyl]ethanone is CC(=O)c1cccc(-c2cnc3c(Nc4cccc(OC(F)(F)C(F)F)c4)nccn23)c1.
What is the InChIKey of 1-[3-[8-[3-(1,1,2,2-tetrafluoroethoxy)anilino]imidazo[1,2-a]pyrazin-3-yl]phenyl]ethanone?
The InChIKey is NCUKEBCWYLQWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O2/c1-13(31)14-4-2-5-15(10-14)18-12-28-20-19(27-8-9-30(18)20)29-16-6-3-7-17(11-16)32-22(25,26)21(23)24/h2-12,21H,1H3,(H,27,29).
What are the key properties of 1-[3-[8-[3-(1,1,2,2-tetrafluoroethoxy)anilino]imidazo[1,2-a]pyrazin-3-yl]phenyl]ethanone?
1-[3-[8-[3-(1,1,2,2-tetrafluoroethoxy)anilino]imidazo[1,2-a]pyrazin-3-yl]phenyl]ethanone has a molecular weight of 444.39 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-[3-(1,1,2,2-tetrafluoroethoxy)anilino]imidazo[1,2-a]pyrazin-3-yl]phenyl]ethanone is sourced from PubChem (CID 155562715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).