2-ethyl-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid

C22H19FN4O3 — CID 166593371

IUPAC2-ethyl-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4)cnc23)ccc1C(=O)O
InChIInChI=1S/C22H19FN4O3/c1-3-13-10-15(5-6-16(13)22(28)29)26-20-21-25-12-18(27(21)9-8-24-20)14-4-7-19(30-2)17(23)11-14/h4-12H,3H2,1-2H3,(H,24,26)(H,28,29)
InChIKeyAVRYKTAYUWBWSL-UHFFFAOYSA-N
MW406.42 g/mol
LogP4.55
Rot. Bonds6

About 2-ethyl-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid

2-ethyl-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid (PubChem CID 166593371) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-ethyl-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-ethyl-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid
PubChem CID166593371
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name2-ethyl-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4)cnc23)ccc1C(=O)O
InChIInChI=1S/C22H19FN4O3/c1-3-13-10-15(5-6-16(13)22(28)29)26-20-21-25-12-18(27(21)9-8-24-20)14-4-7-19(30-2)17(23)11-14/h4-12H,3H2,1-2H3,(H,24,26)(H,28,29)
InChIKeyAVRYKTAYUWBWSL-UHFFFAOYSA-N
XLogP4.55
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid?
The IUPAC name of 2-ethyl-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid (CID 166593371) is 2-ethyl-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid.
What is the SMILES notation for 2-ethyl-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid?
The canonical SMILES for 2-ethyl-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4)cnc23)ccc1C(=O)O.
What is the InChIKey of 2-ethyl-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid?
The InChIKey is AVRYKTAYUWBWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-3-13-10-15(5-6-16(13)22(28)29)26-20-21-25-12-18(27(21)9-8-24-20)14-4-7-19(30-2)17(23)11-14/h4-12H,3H2,1-2H3,(H,24,26)(H,28,29).
What are the key properties of 2-ethyl-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid?
2-ethyl-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid has a molecular weight of 406.42 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid is sourced from PubChem (CID 166593371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).