2-fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid

C27H20FN7O2 — CID 175322353

IUPAC2-fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid
SMILESCC(c1ccc2ncc(-c3cnn(C)c3)cc2c1)n1cnc2ncc(-c3ccc(C(=O)O)c(F)c3)nc21
InChIInChI=1S/C27H20FN7O2/c1-15(16-4-6-23-18(7-16)8-19(10-29-23)20-11-32-34(2)13-20)35-14-31-25-26(35)33-24(12-30-25)17-3-5-21(27(36)37)22(28)9-17/h3-15H,1-2H3,(H,36,37)
InChIKeyXVIXWNBVAJHJPM-UHFFFAOYSA-N
MW493.50 g/mol
LogP4.89
Rot. Bonds5

About 2-fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid

2-fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid (PubChem CID 175322353) has the molecular formula C27H20FN7O2 and a molecular weight of 493.50 g/mol. Its IUPAC name is 2-fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid
PubChem CID175322353
Molecular FormulaC27H20FN7O2
Molecular Weight493.50 g/mol
Exact Mass493.17
IUPAC Name2-fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid
SMILESCC(c1ccc2ncc(-c3cnn(C)c3)cc2c1)n1cnc2ncc(-c3ccc(C(=O)O)c(F)c3)nc21
InChIInChI=1S/C27H20FN7O2/c1-15(16-4-6-23-18(7-16)8-19(10-29-23)20-11-32-34(2)13-20)35-14-31-25-26(35)33-24(12-30-25)17-3-5-21(27(36)37)22(28)9-17/h3-15H,1-2H3,(H,36,37)
InChIKeyXVIXWNBVAJHJPM-UHFFFAOYSA-N
XLogP4.89
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid (CID 175322353) is 2-fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid is CC(c1ccc2ncc(-c3cnn(C)c3)cc2c1)n1cnc2ncc(-c3ccc(C(=O)O)c(F)c3)nc21.
What is the InChIKey of 2-fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid?
The InChIKey is XVIXWNBVAJHJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN7O2/c1-15(16-4-6-23-18(7-16)8-19(10-29-23)20-11-32-34(2)13-20)35-14-31-25-26(35)33-24(12-30-25)17-3-5-21(27(36)37)22(28)9-17/h3-15H,1-2H3,(H,36,37).
What are the key properties of 2-fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid?
2-fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid has a molecular weight of 493.50 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid is sourced from PubChem (CID 175322353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).