3-[(4-fluorophenyl)methylamino]pyrazine-2-carboxylic acid

C12H10FN3O2 — CID 62711121

IUPAC3-[(4-fluorophenyl)methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1NCc1ccc(F)cc1
InChIInChI=1S/C12H10FN3O2/c13-9-3-1-8(2-4-9)7-16-11-10(12(17)18)14-5-6-15-11/h1-6H,7H2,(H,15,16)(H,17,18)
InChIKeyDHFQJSMHNDBOTE-UHFFFAOYSA-N
MW247.23 g/mol
LogP1.93
Rot. Bonds4

About 3-[(4-fluorophenyl)methylamino]pyrazine-2-carboxylic acid

3-[(4-fluorophenyl)methylamino]pyrazine-2-carboxylic acid (PubChem CID 62711121) has the molecular formula C12H10FN3O2 and a molecular weight of 247.23 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylamino]pyrazine-2-carboxylic acid
PubChem CID62711121
Molecular FormulaC12H10FN3O2
Molecular Weight247.23 g/mol
Exact Mass247.08
IUPAC Name3-[(4-fluorophenyl)methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1NCc1ccc(F)cc1
InChIInChI=1S/C12H10FN3O2/c13-9-3-1-8(2-4-9)7-16-11-10(12(17)18)14-5-6-15-11/h1-6H,7H2,(H,15,16)(H,17,18)
InChIKeyDHFQJSMHNDBOTE-UHFFFAOYSA-N
XLogP1.93
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methylamino]pyrazine-2-carboxylic acid (CID 62711121) is 3-[(4-fluorophenyl)methylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methylamino]pyrazine-2-carboxylic acid is O=C(O)c1nccnc1NCc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylamino]pyrazine-2-carboxylic acid?
The InChIKey is DHFQJSMHNDBOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O2/c13-9-3-1-8(2-4-9)7-16-11-10(12(17)18)14-5-6-15-11/h1-6H,7H2,(H,15,16)(H,17,18).
What are the key properties of 3-[(4-fluorophenyl)methylamino]pyrazine-2-carboxylic acid?
3-[(4-fluorophenyl)methylamino]pyrazine-2-carboxylic acid has a molecular weight of 247.23 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 62711121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).