2-fluoro-5-[(4-pyrazin-2-yloxyphenyl)methylamino]benzoic acid

C18H14FN3O3 — CID 166224546

IUPAC2-fluoro-5-[(4-pyrazin-2-yloxyphenyl)methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2ccc(Oc3cnccn3)cc2)ccc1F
InChIInChI=1S/C18H14FN3O3/c19-16-6-3-13(9-15(16)18(23)24)22-10-12-1-4-14(5-2-12)25-17-11-20-7-8-21-17/h1-9,11,22H,10H2,(H,23,24)
InChIKeyGEEMTLNUWRUOQE-UHFFFAOYSA-N
MW339.33 g/mol
LogP3.72
Rot. Bonds6

About 2-fluoro-5-[(4-pyrazin-2-yloxyphenyl)methylamino]benzoic acid

2-fluoro-5-[(4-pyrazin-2-yloxyphenyl)methylamino]benzoic acid (PubChem CID 166224546) has the molecular formula C18H14FN3O3 and a molecular weight of 339.33 g/mol. Its IUPAC name is 2-fluoro-5-[(4-pyrazin-2-yloxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(4-pyrazin-2-yloxyphenyl)methylamino]benzoic acid
PubChem CID166224546
Molecular FormulaC18H14FN3O3
Molecular Weight339.33 g/mol
Exact Mass339.10
IUPAC Name2-fluoro-5-[(4-pyrazin-2-yloxyphenyl)methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2ccc(Oc3cnccn3)cc2)ccc1F
InChIInChI=1S/C18H14FN3O3/c19-16-6-3-13(9-15(16)18(23)24)22-10-12-1-4-14(5-2-12)25-17-11-20-7-8-21-17/h1-9,11,22H,10H2,(H,23,24)
InChIKeyGEEMTLNUWRUOQE-UHFFFAOYSA-N
XLogP3.72
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-pyrazin-2-yloxyphenyl)methyl]pyrimidin-2-amine
CID 86804405
2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid
CID 63051204
5-[(5-tert-butyl-3-pyridinyl)methylamino]-2-fluorobenzoic acid
CID 166263777
2-fluoro-5-[(4-nitrophenyl)methylamino]benzoic acid
CID 43727806
2-[2-[(4-pyrazin-2-yloxyphenyl)methylamino]phenyl]acetamide
CID 71913529
2-fluoro-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]benzoic acid
CID 166247937
tert-butyl 4-[[(4-pyrazin-2-yloxyphenyl)methylamino]methyl]benzoate
CID 119139118
2-fluoro-5-(furan-3-ylmethylamino)benzoic acid
CID 63204868
2-fluoro-5-(1H-pyrrol-3-ylmethylamino)benzoic acid
CID 66410049
2-(4-pyrazin-2-yloxyphenoxy)pyrazine
CID 101444877
4-(dimethylamino)-3-fluoro-N-(4-pyrazin-2-yloxyphenyl)benzamide
CID 47783535
2-fluoro-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61196451

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-pyrazin-2-yloxyphenyl)methylamino]benzoic acid?
The IUPAC name of 2-fluoro-5-[(4-pyrazin-2-yloxyphenyl)methylamino]benzoic acid (CID 166224546) is 2-fluoro-5-[(4-pyrazin-2-yloxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(4-pyrazin-2-yloxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(4-pyrazin-2-yloxyphenyl)methylamino]benzoic acid is O=C(O)c1cc(NCc2ccc(Oc3cnccn3)cc2)ccc1F.
What is the InChIKey of 2-fluoro-5-[(4-pyrazin-2-yloxyphenyl)methylamino]benzoic acid?
The InChIKey is GEEMTLNUWRUOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3/c19-16-6-3-13(9-15(16)18(23)24)22-10-12-1-4-14(5-2-12)25-17-11-20-7-8-21-17/h1-9,11,22H,10H2,(H,23,24).
What are the key properties of 2-fluoro-5-[(4-pyrazin-2-yloxyphenyl)methylamino]benzoic acid?
2-fluoro-5-[(4-pyrazin-2-yloxyphenyl)methylamino]benzoic acid has a molecular weight of 339.33 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-pyrazin-2-yloxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 166224546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).