3-[(2-fluoro-2-methylpropanoyl)amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide

C31H27F2N5O2 — CID 24876449

About 3-[(2-fluoro-2-methylpropanoyl)amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide

3-[(2-fluoro-2-methylpropanoyl)amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide (PubChem CID 24876449) has the molecular formula C31H27F2N5O2 and a molecular weight of 539.59 g/mol. Its IUPAC name is 3-[(2-fluoro-2-methylpropanoyl)amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide.

Molecular Properties

• Compound Name: 3-[(2-fluoro-2-methylpropanoyl)amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide
• PubChem CID: 24876449
• Molecular Formula: C31H27F2N5O2
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.21
• IUPAC Name: 3-[(2-fluoro-2-methylpropanoyl)amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide
• SMILES: C[C@H](NC(=O)c1cc(NC(=O)C(C)(C)F)cc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1
• InChI: InChI=1S/C31H27F2N5O2/c1-18(19-8-10-24(32)11-9-19)36-29(39)23-12-22(13-25(14-23)37-30(40)31(2,3)33)27-17-35-28(38-27)26-15-20-6-4-5-7-21(20)16-34-26/h4-18H,1-3H3,(H,35,38)(H,36,39)(H,37,40)/t18-/m0/s1
• InChIKey: HOXAEPBPFGDZTQ-SFHVURJKSA-N
• XLogP: 6.61
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-2-methylpropanoyl)amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide?

The IUPAC name of 3-[(2-fluoro-2-methylpropanoyl)amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide (CID 24876449) is 3-[(2-fluoro-2-methylpropanoyl)amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide.

What is the SMILES notation for 3-[(2-fluoro-2-methylpropanoyl)amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide?

The canonical SMILES for 3-[(2-fluoro-2-methylpropanoyl)amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide is C[C@H](NC(=O)c1cc(NC(=O)C(C)(C)F)cc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1.

What is the InChIKey of 3-[(2-fluoro-2-methylpropanoyl)amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide?

The InChIKey is HOXAEPBPFGDZTQ-SFHVURJKSA-N. The full InChI is InChI=1S/C31H27F2N5O2/c1-18(19-8-10-24(32)11-9-19)36-29(39)23-12-22(13-25(14-23)37-30(40)31(2,3)33)27-17-35-28(38-27)26-15-20-6-4-5-7-21(20)16-34-26/h4-18H,1-3H3,(H,35,38)(H,36,39)(H,37,40)/t18-/m0/s1.

What are the key properties of 3-[(2-fluoro-2-methylpropanoyl)amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide?

3-[(2-fluoro-2-methylpropanoyl)amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide has a molecular weight of 539.59 g/mol, XLogP of 6.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-fluoro-2-methylpropanoyl)amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide is sourced from PubChem (CID 24876449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).