3-[4-[3-(dimethylamino)propoxy]anilino]-6-(3-fluorophenyl)pyrazine-2-carboxylic acid

C22H23FN4O3 — CID 71597101

IUPAC3-[4-[3-(dimethylamino)propoxy]anilino]-6-(3-fluorophenyl)pyrazine-2-carboxylic acid
SMILESCN(C)CCCOc1ccc(Nc2ncc(-c3cccc(F)c3)nc2C(=O)O)cc1
InChIInChI=1S/C22H23FN4O3/c1-27(2)11-4-12-30-18-9-7-17(8-10-18)25-21-20(22(28)29)26-19(14-24-21)15-5-3-6-16(23)13-15/h3,5-10,13-14H,4,11-12H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyMIEZMVLRZMFPPI-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.05
Rot. Bonds9

About 3-[4-[3-(dimethylamino)propoxy]anilino]-6-(3-fluorophenyl)pyrazine-2-carboxylic acid

3-[4-[3-(dimethylamino)propoxy]anilino]-6-(3-fluorophenyl)pyrazine-2-carboxylic acid (PubChem CID 71597101) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-[4-[3-(dimethylamino)propoxy]anilino]-6-(3-fluorophenyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[3-(dimethylamino)propoxy]anilino]-6-(3-fluorophenyl)pyrazine-2-carboxylic acid
PubChem CID71597101
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name3-[4-[3-(dimethylamino)propoxy]anilino]-6-(3-fluorophenyl)pyrazine-2-carboxylic acid
SMILESCN(C)CCCOc1ccc(Nc2ncc(-c3cccc(F)c3)nc2C(=O)O)cc1
InChIInChI=1S/C22H23FN4O3/c1-27(2)11-4-12-30-18-9-7-17(8-10-18)25-21-20(22(28)29)26-19(14-24-21)15-5-3-6-16(23)13-15/h3,5-10,13-14H,4,11-12H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyMIEZMVLRZMFPPI-UHFFFAOYSA-N
XLogP4.05
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(dimethylamino)propoxy]anilino]-6-(3-fluorophenyl)pyrazine-2-carboxylic acid?
The IUPAC name of 3-[4-[3-(dimethylamino)propoxy]anilino]-6-(3-fluorophenyl)pyrazine-2-carboxylic acid (CID 71597101) is 3-[4-[3-(dimethylamino)propoxy]anilino]-6-(3-fluorophenyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[4-[3-(dimethylamino)propoxy]anilino]-6-(3-fluorophenyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[4-[3-(dimethylamino)propoxy]anilino]-6-(3-fluorophenyl)pyrazine-2-carboxylic acid is CN(C)CCCOc1ccc(Nc2ncc(-c3cccc(F)c3)nc2C(=O)O)cc1.
What is the InChIKey of 3-[4-[3-(dimethylamino)propoxy]anilino]-6-(3-fluorophenyl)pyrazine-2-carboxylic acid?
The InChIKey is MIEZMVLRZMFPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-27(2)11-4-12-30-18-9-7-17(8-10-18)25-21-20(22(28)29)26-19(14-24-21)15-5-3-6-16(23)13-15/h3,5-10,13-14H,4,11-12H2,1-2H3,(H,24,25)(H,28,29).
What are the key properties of 3-[4-[3-(dimethylamino)propoxy]anilino]-6-(3-fluorophenyl)pyrazine-2-carboxylic acid?
3-[4-[3-(dimethylamino)propoxy]anilino]-6-(3-fluorophenyl)pyrazine-2-carboxylic acid has a molecular weight of 410.45 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(dimethylamino)propoxy]anilino]-6-(3-fluorophenyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 71597101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).