5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylic acid

C12H11BrF3N3O2 — CID 141299454

IUPAC5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylic acid
SMILESNC1=NC(c2cc(Br)ccc2F)(C(F)F)CN(C(=O)O)C1
InChIInChI=1S/C12H11BrF3N3O2/c13-6-1-2-8(14)7(3-6)12(10(15)16)5-19(11(20)21)4-9(17)18-12/h1-3,10H,4-5H2,(H2,17,18)(H,20,21)
InChIKeyHPDDAOIFWBCWQN-UHFFFAOYSA-N
MW366.14 g/mol
LogP2.40
Rot. Bonds2

About 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylic acid

5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylic acid (PubChem CID 141299454) has the molecular formula C12H11BrF3N3O2 and a molecular weight of 366.14 g/mol. Its IUPAC name is 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylic acid.

Molecular Properties

Compound Name5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylic acid
PubChem CID141299454
Molecular FormulaC12H11BrF3N3O2
Molecular Weight366.14 g/mol
Exact Mass365.00
IUPAC Name5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylic acid
SMILESNC1=NC(c2cc(Br)ccc2F)(C(F)F)CN(C(=O)O)C1
InChIInChI=1S/C12H11BrF3N3O2/c13-6-1-2-8(14)7(3-6)12(10(15)16)5-19(11(20)21)4-9(17)18-12/h1-3,10H,4-5H2,(H2,17,18)(H,20,21)
InChIKeyHPDDAOIFWBCWQN-UHFFFAOYSA-N
XLogP2.40
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.14
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylic acid?
The IUPAC name of 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylic acid (CID 141299454) is 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylic acid.
What is the SMILES notation for 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylic acid?
The canonical SMILES for 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylic acid is NC1=NC(c2cc(Br)ccc2F)(C(F)F)CN(C(=O)O)C1.
What is the InChIKey of 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylic acid?
The InChIKey is HPDDAOIFWBCWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N3O2/c13-6-1-2-8(14)7(3-6)12(10(15)16)5-19(11(20)21)4-9(17)18-12/h1-3,10H,4-5H2,(H2,17,18)(H,20,21).
What are the key properties of 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylic acid?
5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylic acid has a molecular weight of 366.14 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylic acid is sourced from PubChem (CID 141299454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).