4-[[6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoic acid

C19H14FN5O2 — CID 122555256

IUPAC4-[[6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoic acid
SMILESCc1nc2ccc(F)cc2n1-c1cncc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H14FN5O2/c1-11-22-15-7-4-13(20)8-16(15)25(11)18-10-21-9-17(24-18)23-14-5-2-12(3-6-14)19(26)27/h2-10H,1H3,(H,23,24)(H,26,27)
InChIKeyREGGTQUYUDRHHK-UHFFFAOYSA-N
MW363.35 g/mol
LogP3.70
Rot. Bonds4

About 4-[[6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoic acid

4-[[6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoic acid (PubChem CID 122555256) has the molecular formula C19H14FN5O2 and a molecular weight of 363.35 g/mol. Its IUPAC name is 4-[[6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoic acid
PubChem CID122555256
Molecular FormulaC19H14FN5O2
Molecular Weight363.35 g/mol
Exact Mass363.11
IUPAC Name4-[[6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoic acid
SMILESCc1nc2ccc(F)cc2n1-c1cncc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H14FN5O2/c1-11-22-15-7-4-13(20)8-16(15)25(11)18-10-21-9-17(24-18)23-14-5-2-12(3-6-14)19(26)27/h2-10H,1H3,(H,23,24)(H,26,27)
InChIKeyREGGTQUYUDRHHK-UHFFFAOYSA-N
XLogP3.70
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoic acid (CID 122555256) is 4-[[6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoic acid is Cc1nc2ccc(F)cc2n1-c1cncc(Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoic acid?
The InChIKey is REGGTQUYUDRHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O2/c1-11-22-15-7-4-13(20)8-16(15)25(11)18-10-21-9-17(24-18)23-14-5-2-12(3-6-14)19(26)27/h2-10H,1H3,(H,23,24)(H,26,27).
What are the key properties of 4-[[6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoic acid?
4-[[6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoic acid has a molecular weight of 363.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 122555256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).