3-amino-6-[4-(2-tert-butylsulfinamoylphenyl)-2-fluorophenyl]pyrazine-2-carboxylic acid

C21H21FN4O3S — CID 137395833

IUPAC3-amino-6-[4-(2-tert-butylsulfinamoylphenyl)-2-fluorophenyl]pyrazine-2-carboxylic acid
SMILESCC(C)(C)NS(=O)c1ccccc1-c1ccc(-c2cnc(N)c(C(=O)O)n2)c(F)c1
InChIInChI=1S/C21H21FN4O3S/c1-21(2,3)26-30(29)17-7-5-4-6-13(17)12-8-9-14(15(22)10-12)16-11-24-19(23)18(25-16)20(27)28/h4-11,26H,1-3H3,(H2,23,24)(H,27,28)
InChIKeyRCBYVKFIQCUMKP-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.64
Rot. Bonds5

About 3-amino-6-[4-(2-tert-butylsulfinamoylphenyl)-2-fluorophenyl]pyrazine-2-carboxylic acid

3-amino-6-[4-(2-tert-butylsulfinamoylphenyl)-2-fluorophenyl]pyrazine-2-carboxylic acid (PubChem CID 137395833) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-amino-6-[4-(2-tert-butylsulfinamoylphenyl)-2-fluorophenyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-[4-(2-tert-butylsulfinamoylphenyl)-2-fluorophenyl]pyrazine-2-carboxylic acid
PubChem CID137395833
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name3-amino-6-[4-(2-tert-butylsulfinamoylphenyl)-2-fluorophenyl]pyrazine-2-carboxylic acid
SMILESCC(C)(C)NS(=O)c1ccccc1-c1ccc(-c2cnc(N)c(C(=O)O)n2)c(F)c1
InChIInChI=1S/C21H21FN4O3S/c1-21(2,3)26-30(29)17-7-5-4-6-13(17)12-8-9-14(15(22)10-12)16-11-24-19(23)18(25-16)20(27)28/h4-11,26H,1-3H3,(H2,23,24)(H,27,28)
InChIKeyRCBYVKFIQCUMKP-UHFFFAOYSA-N
XLogP3.64
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-amino-6-[4-(2-tert-butylsulfinamoylphenyl)-2-fluorophenyl]pyrazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-(2-tert-butylsulfinamoylphenyl)-2-fluorophenyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-amino-6-[4-(2-tert-butylsulfinamoylphenyl)-2-fluorophenyl]pyrazine-2-carboxylic acid (CID 137395833) is 3-amino-6-[4-(2-tert-butylsulfinamoylphenyl)-2-fluorophenyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-[4-(2-tert-butylsulfinamoylphenyl)-2-fluorophenyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-amino-6-[4-(2-tert-butylsulfinamoylphenyl)-2-fluorophenyl]pyrazine-2-carboxylic acid is CC(C)(C)NS(=O)c1ccccc1-c1ccc(-c2cnc(N)c(C(=O)O)n2)c(F)c1.
What is the InChIKey of 3-amino-6-[4-(2-tert-butylsulfinamoylphenyl)-2-fluorophenyl]pyrazine-2-carboxylic acid?
The InChIKey is RCBYVKFIQCUMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-21(2,3)26-30(29)17-7-5-4-6-13(17)12-8-9-14(15(22)10-12)16-11-24-19(23)18(25-16)20(27)28/h4-11,26H,1-3H3,(H2,23,24)(H,27,28).
What are the key properties of 3-amino-6-[4-(2-tert-butylsulfinamoylphenyl)-2-fluorophenyl]pyrazine-2-carboxylic acid?
3-amino-6-[4-(2-tert-butylsulfinamoylphenyl)-2-fluorophenyl]pyrazine-2-carboxylic acid has a molecular weight of 428.49 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-(2-tert-butylsulfinamoylphenyl)-2-fluorophenyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 137395833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).