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

C23H21F6N5O4S — CID 154928543

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

6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-4-fluorothiophen-2-yl]-1-methyl-3,4-dihydroquinolin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 154928543) has the molecular formula C23H21F6N5O4S and a molecular weight of 577.51 g/mol. Its IUPAC name is 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-4-fluorothiophen-2-yl]-1-methyl-3,4-dihydroquinolin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-4-fluorothiophen-2-yl]-1-methyl-3,4-dihydroquinolin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 154928543
• Molecular Formula: C23H21F6N5O4S
• Molecular Weight: 577.51 g/mol
• Exact Mass: 577.12
• IUPAC Name: 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-4-fluorothiophen-2-yl]-1-methyl-3,4-dihydroquinolin-2-one;2,2,2-trifluoroacetic acid
• SMILES: CN1C(=O)CCc2cc(-c3cc(F)c(Cn4cnn(CC(CN)=C(F)F)c4=O)s3)ccc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H20F3N5O2S.C2HF3O2/c1-27-16-4-2-13(6-12(16)3-5-19(27)30)17-7-15(22)18(32-17)10-28-11-26-29(21(28)31)9-14(8-25)20(23)24;3-2(4,5)1(6)7/h2,4,6-7,11H,3,5,8-10,25H2,1H3;(H,6,7)
• InChIKey: WIQMXLIVTMTSLN-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 123.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.51
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-4-fluorothiophen-2-yl]-1-methyl-3,4-dihydroquinolin-2-one;2,2,2-trifluoroacetic acid (CID 154928543) is 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-4-fluorothiophen-2-yl]-1-methyl-3,4-dihydroquinolin-2-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-4-fluorothiophen-2-yl]-1-methyl-3,4-dihydroquinolin-2-one;2,2,2-trifluoroacetic acid is CN1C(=O)CCc2cc(-c3cc(F)c(Cn4cnn(CC(CN)=C(F)F)c4=O)s3)ccc21.O=C(O)C(F)(F)F.

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

The InChIKey is WIQMXLIVTMTSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2S.C2HF3O2/c1-27-16-4-2-13(6-12(16)3-5-19(27)30)17-7-15(22)18(32-17)10-28-11-26-29(21(28)31)9-14(8-25)20(23)24;3-2(4,5)1(6)7/h2,4,6-7,11H,3,5,8-10,25H2,1H3;(H,6,7).

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

6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-4-fluorothiophen-2-yl]-1-methyl-3,4-dihydroquinolin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 577.51 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-4-fluorothiophen-2-yl]-1-methyl-3,4-dihydroquinolin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154928543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).