6-[3-[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylphenyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid

C25H24F5N5O4 — CID 154983602

About 6-[3-[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylphenyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid

6-[3-[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylphenyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 154983602) has the molecular formula C25H24F5N5O4 and a molecular weight of 553.49 g/mol. Its IUPAC name is 6-[3-[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylphenyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[3-[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylphenyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 154983602
• Molecular Formula: C25H24F5N5O4
• Molecular Weight: 553.49 g/mol
• Exact Mass: 553.17
• IUPAC Name: 6-[3-[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylphenyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(-c2cccc(-n3cnn(CC(CN)=C(F)F)c3=O)c2C)cc2c1NC(=O)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H23F2N5O2.C2HF3O2/c1-13-8-16(9-15-6-7-20(31)28-21(13)15)18-4-3-5-19(14(18)2)29-12-27-30(23(29)32)11-17(10-26)22(24)25;3-2(4,5)1(6)7/h3-5,8-9,12H,6-7,10-11,26H2,1-2H3,(H,28,31);(H,6,7)
• InChIKey: CSXAPAAXHSEYTD-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 132.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylphenyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-[3-[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylphenyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid (CID 154983602) is 6-[3-[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylphenyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-[3-[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylphenyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-[3-[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylphenyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid is Cc1cc(-c2cccc(-n3cnn(CC(CN)=C(F)F)c3=O)c2C)cc2c1NC(=O)CC2.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[3-[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylphenyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is CSXAPAAXHSEYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O2.C2HF3O2/c1-13-8-16(9-15-6-7-20(31)28-21(13)15)18-4-3-5-19(14(18)2)29-12-27-30(23(29)32)11-17(10-26)22(24)25;3-2(4,5)1(6)7/h3-5,8-9,12H,6-7,10-11,26H2,1-2H3,(H,28,31);(H,6,7).

What are the key properties of 6-[3-[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylphenyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid?

6-[3-[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylphenyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 553.49 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylphenyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154983602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).