[(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl (2S)-2-aminobutanoate

C25H24F3N3O4 — CID 141261824

About [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl (2S)-2-aminobutanoate

[(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl (2S)-2-aminobutanoate (PubChem CID 141261824) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl (2S)-2-aminobutanoate.

Molecular Properties

• Compound Name: [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl (2S)-2-aminobutanoate
• PubChem CID: 141261824
• Molecular Formula: C25H24F3N3O4
• Molecular Weight: 487.48 g/mol
• Exact Mass: 487.17
• IUPAC Name: [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl (2S)-2-aminobutanoate
• SMILES: CC[C@H](N)C(=O)OCC1C[C@H](c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)N1
• InChI: InChI=1S/C25H24F3N3O4/c1-2-20(29)24(34)35-12-15-11-18(22(32)30-15)13-7-8-14-10-21(31-23(33)17(14)9-13)16-5-3-4-6-19(16)25(26,27)28/h3-10,15,18,20H,2,11-12,29H2,1H3,(H,30,32)(H,31,33)/t15?,18-,20+/m1/s1
• InChIKey: HWCRAIWWFHNEAT-JFSACEIJSA-N
• XLogP: 3.47
• TPSA: 114.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.48
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl (2S)-2-aminobutanoate?

The IUPAC name of [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl (2S)-2-aminobutanoate (CID 141261824) is [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl (2S)-2-aminobutanoate.

What is the SMILES notation for [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl (2S)-2-aminobutanoate?

The canonical SMILES for [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl (2S)-2-aminobutanoate is CC[C@H](N)C(=O)OCC1C[C@H](c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)N1.

What is the InChIKey of [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl (2S)-2-aminobutanoate?

The InChIKey is HWCRAIWWFHNEAT-JFSACEIJSA-N. The full InChI is InChI=1S/C25H24F3N3O4/c1-2-20(29)24(34)35-12-15-11-18(22(32)30-15)13-7-8-14-10-21(31-23(33)17(14)9-13)16-5-3-4-6-19(16)25(26,27)28/h3-10,15,18,20H,2,11-12,29H2,1H3,(H,30,32)(H,31,33)/t15?,18-,20+/m1/s1.

What are the key properties of [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl (2S)-2-aminobutanoate?

[(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl (2S)-2-aminobutanoate has a molecular weight of 487.48 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl (2S)-2-aminobutanoate is sourced from PubChem (CID 141261824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).