5-[[2-(4-fluorophenyl)oxan-4-yl]amino]pyrazine-2-carboxylic acid

C16H16FN3O3 — CID 122051569

IUPAC5-[[2-(4-fluorophenyl)oxan-4-yl]amino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NC2CCOC(c3ccc(F)cc3)C2)cn1
InChIInChI=1S/C16H16FN3O3/c17-11-3-1-10(2-4-11)14-7-12(5-6-23-14)20-15-9-18-13(8-19-15)16(21)22/h1-4,8-9,12,14H,5-7H2,(H,19,20)(H,21,22)
InChIKeyBTNAHGTVLKULOU-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.65
Rot. Bonds4

About 5-[[2-(4-fluorophenyl)oxan-4-yl]amino]pyrazine-2-carboxylic acid

5-[[2-(4-fluorophenyl)oxan-4-yl]amino]pyrazine-2-carboxylic acid (PubChem CID 122051569) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is 5-[[2-(4-fluorophenyl)oxan-4-yl]amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(4-fluorophenyl)oxan-4-yl]amino]pyrazine-2-carboxylic acid
PubChem CID122051569
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name5-[[2-(4-fluorophenyl)oxan-4-yl]amino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NC2CCOC(c3ccc(F)cc3)C2)cn1
InChIInChI=1S/C16H16FN3O3/c17-11-3-1-10(2-4-11)14-7-12(5-6-23-14)20-15-9-18-13(8-19-15)16(21)22/h1-4,8-9,12,14H,5-7H2,(H,19,20)(H,21,22)
InChIKeyBTNAHGTVLKULOU-UHFFFAOYSA-N
XLogP2.65
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-fluorophenyl)oxan-4-yl]amino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[2-(4-fluorophenyl)oxan-4-yl]amino]pyrazine-2-carboxylic acid (CID 122051569) is 5-[[2-(4-fluorophenyl)oxan-4-yl]amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(4-fluorophenyl)oxan-4-yl]amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[2-(4-fluorophenyl)oxan-4-yl]amino]pyrazine-2-carboxylic acid is O=C(O)c1cnc(NC2CCOC(c3ccc(F)cc3)C2)cn1.
What is the InChIKey of 5-[[2-(4-fluorophenyl)oxan-4-yl]amino]pyrazine-2-carboxylic acid?
The InChIKey is BTNAHGTVLKULOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c17-11-3-1-10(2-4-11)14-7-12(5-6-23-14)20-15-9-18-13(8-19-15)16(21)22/h1-4,8-9,12,14H,5-7H2,(H,19,20)(H,21,22).
What are the key properties of 5-[[2-(4-fluorophenyl)oxan-4-yl]amino]pyrazine-2-carboxylic acid?
5-[[2-(4-fluorophenyl)oxan-4-yl]amino]pyrazine-2-carboxylic acid has a molecular weight of 317.32 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-fluorophenyl)oxan-4-yl]amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122051569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).