4-[2-ethyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol

C22H13F8N3O — CID 142401405

IUPAC4-[2-ethyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol
SMILESCCc1nc2cnc(-c3ccc(F)c(C(F)(F)C(F)(F)F)c3)cn2c1-c1c(F)cc(O)cc1F
InChIInChI=1S/C22H13F8N3O/c1-2-16-20(19-14(24)6-11(34)7-15(19)25)33-9-17(31-8-18(33)32-16)10-3-4-13(23)12(5-10)21(26,27)22(28,29)30/h3-9,34H,2H2,1H3
InChIKeyVANXMDJMYZPYSP-UHFFFAOYSA-N
MW487.35 g/mol
LogP6.40
Rot. Bonds4

About 4-[2-ethyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol

4-[2-ethyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol (PubChem CID 142401405) has the molecular formula C22H13F8N3O and a molecular weight of 487.35 g/mol. Its IUPAC name is 4-[2-ethyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol.

Molecular Properties

Compound Name4-[2-ethyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol
PubChem CID142401405
Molecular FormulaC22H13F8N3O
Molecular Weight487.35 g/mol
Exact Mass487.09
IUPAC Name4-[2-ethyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol
SMILESCCc1nc2cnc(-c3ccc(F)c(C(F)(F)C(F)(F)F)c3)cn2c1-c1c(F)cc(O)cc1F
InChIInChI=1S/C22H13F8N3O/c1-2-16-20(19-14(24)6-11(34)7-15(19)25)33-9-17(31-8-18(33)32-16)10-3-4-13(23)12(5-10)21(26,27)22(28,29)30/h3-9,34H,2H2,1H3
InChIKeyVANXMDJMYZPYSP-UHFFFAOYSA-N
XLogP6.40
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.35
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[2-ethyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol?
The IUPAC name of 4-[2-ethyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol (CID 142401405) is 4-[2-ethyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol.
What is the SMILES notation for 4-[2-ethyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol?
The canonical SMILES for 4-[2-ethyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol is CCc1nc2cnc(-c3ccc(F)c(C(F)(F)C(F)(F)F)c3)cn2c1-c1c(F)cc(O)cc1F.
What is the InChIKey of 4-[2-ethyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol?
The InChIKey is VANXMDJMYZPYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F8N3O/c1-2-16-20(19-14(24)6-11(34)7-15(19)25)33-9-17(31-8-18(33)32-16)10-3-4-13(23)12(5-10)21(26,27)22(28,29)30/h3-9,34H,2H2,1H3.
What are the key properties of 4-[2-ethyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol?
4-[2-ethyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol has a molecular weight of 487.35 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-6-[4-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol is sourced from PubChem (CID 142401405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).