(3S)-4-[4-fluoro-3-(fluoromethyl)butanoyl]-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid

C21H24F2N4O4 — CID 146313202

About (3S)-4-[4-fluoro-3-(fluoromethyl)butanoyl]-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid

(3S)-4-[4-fluoro-3-(fluoromethyl)butanoyl]-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 146313202) has the molecular formula C21H24F2N4O4 and a molecular weight of 434.44 g/mol. Its IUPAC name is (3S)-4-[4-fluoro-3-(fluoromethyl)butanoyl]-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-4-[4-fluoro-3-(fluoromethyl)butanoyl]-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
• PubChem CID: 146313202
• Molecular Formula: C21H24F2N4O4
• Molecular Weight: 434.44 g/mol
• Exact Mass: 434.18
• IUPAC Name: (3S)-4-[4-fluoro-3-(fluoromethyl)butanoyl]-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
• SMILES: C[C@H]1CN(C(=O)O)c2cc(-c3cnn(C4COC4)c3)ccc2N1C(=O)CC(CF)CF
• InChI: InChI=1S/C21H24F2N4O4/c1-13-9-25(21(29)30)19-5-15(16-8-24-26(10-16)17-11-31-12-17)2-3-18(19)27(13)20(28)4-14(6-22)7-23/h2-3,5,8,10,13-14,17H,4,6-7,9,11-12H2,1H3,(H,29,30)/t13-/m0/s1
• InChIKey: JMGJOVBSEUHIQF-ZDUSSCGKSA-N
• XLogP: 3.29
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.44
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-fluoro-3-(fluoromethyl)butanoyl]-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?

The IUPAC name of (3S)-4-[4-fluoro-3-(fluoromethyl)butanoyl]-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (CID 146313202) is (3S)-4-[4-fluoro-3-(fluoromethyl)butanoyl]-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.

What is the SMILES notation for (3S)-4-[4-fluoro-3-(fluoromethyl)butanoyl]-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?

The canonical SMILES for (3S)-4-[4-fluoro-3-(fluoromethyl)butanoyl]-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is C[C@H]1CN(C(=O)O)c2cc(-c3cnn(C4COC4)c3)ccc2N1C(=O)CC(CF)CF.

What is the InChIKey of (3S)-4-[4-fluoro-3-(fluoromethyl)butanoyl]-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?

The InChIKey is JMGJOVBSEUHIQF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24F2N4O4/c1-13-9-25(21(29)30)19-5-15(16-8-24-26(10-16)17-11-31-12-17)2-3-18(19)27(13)20(28)4-14(6-22)7-23/h2-3,5,8,10,13-14,17H,4,6-7,9,11-12H2,1H3,(H,29,30)/t13-/m0/s1.

What are the key properties of (3S)-4-[4-fluoro-3-(fluoromethyl)butanoyl]-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?

(3S)-4-[4-fluoro-3-(fluoromethyl)butanoyl]-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 434.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[4-fluoro-3-(fluoromethyl)butanoyl]-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 146313202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).