5-[2-ethyl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-2-methoxyphenol

C22H18F3N3O2 — CID 142401421

IUPAC5-[2-ethyl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-2-methoxyphenol
SMILESCCc1nc2cnc(-c3cccc(C(F)(F)F)c3)cn2c1-c1ccc(OC)c(O)c1
InChIInChI=1S/C22H18F3N3O2/c1-3-16-21(14-7-8-19(30-2)18(29)10-14)28-12-17(26-11-20(28)27-16)13-5-4-6-15(9-13)22(23,24)25/h4-12,29H,3H2,1-2H3
InChIKeyXKYQYAXQBYJWBG-UHFFFAOYSA-N
MW413.40 g/mol
LogP5.36
Rot. Bonds4

About 5-[2-ethyl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-2-methoxyphenol

5-[2-ethyl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-2-methoxyphenol (PubChem CID 142401421) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is 5-[2-ethyl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[2-ethyl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-2-methoxyphenol
PubChem CID142401421
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Name5-[2-ethyl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-2-methoxyphenol
SMILESCCc1nc2cnc(-c3cccc(C(F)(F)F)c3)cn2c1-c1ccc(OC)c(O)c1
InChIInChI=1S/C22H18F3N3O2/c1-3-16-21(14-7-8-19(30-2)18(29)10-14)28-12-17(26-11-20(28)27-16)13-5-4-6-15(9-13)22(23,24)25/h4-12,29H,3H2,1-2H3
InChIKeyXKYQYAXQBYJWBG-UHFFFAOYSA-N
XLogP5.36
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-ethyl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-2-methoxyphenol?
The IUPAC name of 5-[2-ethyl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-2-methoxyphenol (CID 142401421) is 5-[2-ethyl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-2-methoxyphenol.
What is the SMILES notation for 5-[2-ethyl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-2-methoxyphenol?
The canonical SMILES for 5-[2-ethyl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-2-methoxyphenol is CCc1nc2cnc(-c3cccc(C(F)(F)F)c3)cn2c1-c1ccc(OC)c(O)c1.
What is the InChIKey of 5-[2-ethyl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-2-methoxyphenol?
The InChIKey is XKYQYAXQBYJWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c1-3-16-21(14-7-8-19(30-2)18(29)10-14)28-12-17(26-11-20(28)27-16)13-5-4-6-15(9-13)22(23,24)25/h4-12,29H,3H2,1-2H3.
What are the key properties of 5-[2-ethyl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-2-methoxyphenol?
5-[2-ethyl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-2-methoxyphenol has a molecular weight of 413.40 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethyl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-2-methoxyphenol is sourced from PubChem (CID 142401421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).