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

C27H20FN7O2 — CID 175322351

IUPAC4-[2-fluoro-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)n1c(F)nc2ncc(-c3ccc(C(=O)O)cc3)nc21
InChIInChI=1S/C27H20FN7O2/c1-15(18-7-8-22-19(9-18)10-20(11-29-22)21-12-31-34(2)14-21)35-25-24(33-27(35)28)30-13-23(32-25)16-3-5-17(6-4-16)26(36)37/h3-15H,1-2H3,(H,36,37)
InChIKeyMSWMOPUTBWHGGP-UHFFFAOYSA-N
MW493.50 g/mol
LogP4.89
Rot. Bonds5

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

4-[2-fluoro-3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid (PubChem CID 175322351) has the molecular formula C27H20FN7O2 and a molecular weight of 493.50 g/mol. Its IUPAC name is 4-[2-fluoro-3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-fluoro-3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid
PubChem CID175322351
Molecular FormulaC27H20FN7O2
Molecular Weight493.50 g/mol
Exact Mass493.17
IUPAC Name4-[2-fluoro-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)n1c(F)nc2ncc(-c3ccc(C(=O)O)cc3)nc21
InChIInChI=1S/C27H20FN7O2/c1-15(18-7-8-22-19(9-18)10-20(11-29-22)21-12-31-34(2)14-21)35-25-24(33-27(35)28)30-13-23(32-25)16-3-5-17(6-4-16)26(36)37/h3-15H,1-2H3,(H,36,37)
InChIKeyMSWMOPUTBWHGGP-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 4-[2-fluoro-3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid?
The IUPAC name of 4-[2-fluoro-3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid (CID 175322351) is 4-[2-fluoro-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 4-[2-fluoro-3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid?
The canonical SMILES for 4-[2-fluoro-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)n1c(F)nc2ncc(-c3ccc(C(=O)O)cc3)nc21.
What is the InChIKey of 4-[2-fluoro-3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid?
The InChIKey is MSWMOPUTBWHGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN7O2/c1-15(18-7-8-22-19(9-18)10-20(11-29-22)21-12-31-34(2)14-21)35-25-24(33-27(35)28)30-13-23(32-25)16-3-5-17(6-4-16)26(36)37/h3-15H,1-2H3,(H,36,37).
What are the key properties of 4-[2-fluoro-3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid?
4-[2-fluoro-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 4-[2-fluoro-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 175322351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).