4-[6-(2-fluoropyridine-3-carbonyl)pyrazin-2-yl]-2-(2-methylpropyl)piperazine-1-carboxylic acid

C19H22FN5O3 — CID 67175651

IUPAC4-[6-(2-fluoropyridine-3-carbonyl)pyrazin-2-yl]-2-(2-methylpropyl)piperazine-1-carboxylic acid
SMILESCC(C)CC1CN(c2cncc(C(=O)c3cccnc3F)n2)CCN1C(=O)O
InChIInChI=1S/C19H22FN5O3/c1-12(2)8-13-11-24(6-7-25(13)19(27)28)16-10-21-9-15(23-16)17(26)14-4-3-5-22-18(14)20/h3-5,9-10,12-13H,6-8,11H2,1-2H3,(H,27,28)
InChIKeyVFLIOZXFLDIOHS-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.46
Rot. Bonds5

About 4-[6-(2-fluoropyridine-3-carbonyl)pyrazin-2-yl]-2-(2-methylpropyl)piperazine-1-carboxylic acid

4-[6-(2-fluoropyridine-3-carbonyl)pyrazin-2-yl]-2-(2-methylpropyl)piperazine-1-carboxylic acid (PubChem CID 67175651) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is 4-[6-(2-fluoropyridine-3-carbonyl)pyrazin-2-yl]-2-(2-methylpropyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-(2-fluoropyridine-3-carbonyl)pyrazin-2-yl]-2-(2-methylpropyl)piperazine-1-carboxylic acid
PubChem CID67175651
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Name4-[6-(2-fluoropyridine-3-carbonyl)pyrazin-2-yl]-2-(2-methylpropyl)piperazine-1-carboxylic acid
SMILESCC(C)CC1CN(c2cncc(C(=O)c3cccnc3F)n2)CCN1C(=O)O
InChIInChI=1S/C19H22FN5O3/c1-12(2)8-13-11-24(6-7-25(13)19(27)28)16-10-21-9-15(23-16)17(26)14-4-3-5-22-18(14)20/h3-5,9-10,12-13H,6-8,11H2,1-2H3,(H,27,28)
InChIKeyVFLIOZXFLDIOHS-UHFFFAOYSA-N
XLogP2.46
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-fluoropyridine-3-carbonyl)pyrazin-2-yl]-2-(2-methylpropyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-(2-fluoropyridine-3-carbonyl)pyrazin-2-yl]-2-(2-methylpropyl)piperazine-1-carboxylic acid (CID 67175651) is 4-[6-(2-fluoropyridine-3-carbonyl)pyrazin-2-yl]-2-(2-methylpropyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-(2-fluoropyridine-3-carbonyl)pyrazin-2-yl]-2-(2-methylpropyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-(2-fluoropyridine-3-carbonyl)pyrazin-2-yl]-2-(2-methylpropyl)piperazine-1-carboxylic acid is CC(C)CC1CN(c2cncc(C(=O)c3cccnc3F)n2)CCN1C(=O)O.
What is the InChIKey of 4-[6-(2-fluoropyridine-3-carbonyl)pyrazin-2-yl]-2-(2-methylpropyl)piperazine-1-carboxylic acid?
The InChIKey is VFLIOZXFLDIOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-12(2)8-13-11-24(6-7-25(13)19(27)28)16-10-21-9-15(23-16)17(26)14-4-3-5-22-18(14)20/h3-5,9-10,12-13H,6-8,11H2,1-2H3,(H,27,28).
What are the key properties of 4-[6-(2-fluoropyridine-3-carbonyl)pyrazin-2-yl]-2-(2-methylpropyl)piperazine-1-carboxylic acid?
4-[6-(2-fluoropyridine-3-carbonyl)pyrazin-2-yl]-2-(2-methylpropyl)piperazine-1-carboxylic acid has a molecular weight of 387.42 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-fluoropyridine-3-carbonyl)pyrazin-2-yl]-2-(2-methylpropyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 67175651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).