2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzoic acid

C18H11F4N3O2 — CID 90313214

IUPAC2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzoic acid
SMILESNc1cnc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)O)cc2F)cn1
InChIInChI=1S/C18H11F4N3O2/c19-14-5-9(1-3-12(14)15-7-25-16(23)8-24-15)11-4-2-10(18(20,21)22)6-13(11)17(26)27/h1-8H,(H2,23,25)(H,26,27)
InChIKeyAYHDJEZXLXSGAY-UHFFFAOYSA-N
MW377.30 g/mol
LogP4.25
Rot. Bonds3

About 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzoic acid

2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 90313214) has the molecular formula C18H11F4N3O2 and a molecular weight of 377.30 g/mol. Its IUPAC name is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzoic acid
PubChem CID90313214
Molecular FormulaC18H11F4N3O2
Molecular Weight377.30 g/mol
Exact Mass377.08
IUPAC Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzoic acid
SMILESNc1cnc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)O)cc2F)cn1
InChIInChI=1S/C18H11F4N3O2/c19-14-5-9(1-3-12(14)15-7-25-16(23)8-24-15)11-4-2-10(18(20,21)22)6-13(11)17(26)27/h1-8H,(H2,23,25)(H,26,27)
InChIKeyAYHDJEZXLXSGAY-UHFFFAOYSA-N
XLogP4.25
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzoic acid (CID 90313214) is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzoic acid is Nc1cnc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)O)cc2F)cn1.
What is the InChIKey of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is AYHDJEZXLXSGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F4N3O2/c19-14-5-9(1-3-12(14)15-7-25-16(23)8-24-15)11-4-2-10(18(20,21)22)6-13(11)17(26)27/h1-8H,(H2,23,25)(H,26,27).
What are the key properties of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzoic acid?
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 377.30 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 90313214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).