6-[2-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1-methyl-3,4-dihydroquinolin-2-one;2,2,2-trifluoroacetic acid

C25H24F5N5O4 — CID 154928555

About 6-[2-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1-methyl-3,4-dihydroquinolin-2-one;2,2,2-trifluoroacetic acid

6-[2-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1-methyl-3,4-dihydroquinolin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 154928555) has the molecular formula C25H24F5N5O4 and a molecular weight of 553.49 g/mol. Its IUPAC name is 6-[2-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1-methyl-3,4-dihydroquinolin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[2-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1-methyl-3,4-dihydroquinolin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 154928555
• Molecular Formula: C25H24F5N5O4
• Molecular Weight: 553.49 g/mol
• Exact Mass: 553.17
• IUPAC Name: 6-[2-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1-methyl-3,4-dihydroquinolin-2-one;2,2,2-trifluoroacetic acid
• SMILES: CN1C(=O)CCc2cc(-c3ccccc3Cn3cnn(CC(CN)=C(F)F)c3=O)ccc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H23F2N5O2.C2HF3O2/c1-28-20-8-6-15(10-16(20)7-9-21(28)31)19-5-3-2-4-17(19)12-29-14-27-30(23(29)32)13-18(11-26)22(24)25;3-2(4,5)1(6)7/h2-6,8,10,14H,7,9,11-13,26H2,1H3;(H,6,7)
• InChIKey: ALFQKDFRJOVGBX-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 123.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[2-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1-methyl-3,4-dihydroquinolin-2-one;2,2,2-trifluoroacetic acid (CID 154928555) is 6-[2-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1-methyl-3,4-dihydroquinolin-2-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 6-[2-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1-methyl-3,4-dihydroquinolin-2-one;2,2,2-trifluoroacetic acid is CN1C(=O)CCc2cc(-c3ccccc3Cn3cnn(CC(CN)=C(F)F)c3=O)ccc21.O=C(O)C(F)(F)F.

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

The InChIKey is ALFQKDFRJOVGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O2.C2HF3O2/c1-28-20-8-6-15(10-16(20)7-9-21(28)31)19-5-3-2-4-17(19)12-29-14-27-30(23(29)32)13-18(11-26)22(24)25;3-2(4,5)1(6)7/h2-6,8,10,14H,7,9,11-13,26H2,1H3;(H,6,7).

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

6-[2-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1-methyl-3,4-dihydroquinolin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 553.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1-methyl-3,4-dihydroquinolin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154928555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).