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

C23H20F5N5O4S — CID 154983600

About 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-1H-quinolin-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]thiophen-2-yl]-8-methyl-1H-quinolin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 154983600) has the molecular formula C23H20F5N5O4S and a molecular weight of 557.50 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]thiophen-2-yl]-8-methyl-1H-quinolin-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]thiophen-2-yl]-8-methyl-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 154983600
• Molecular Formula: C23H20F5N5O4S
• Molecular Weight: 557.50 g/mol
• Exact Mass: 557.12
• IUPAC Name: 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(-c2ccc(Cn3cnn(CC(CN)=C(F)F)c3=O)s2)cc2ccc(=O)[nH]c12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H19F2N5O2S.C2HF3O2/c1-12-6-14(7-13-2-5-18(29)26-19(12)13)17-4-3-16(31-17)10-27-11-25-28(21(27)30)9-15(8-24)20(22)23;3-2(4,5)1(6)7/h2-7,11H,8-10,24H2,1H3,(H,26,29);(H,6,7)
• InChIKey: QKYUWXBYFMEWIP-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 136.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.50
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
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]thiophen-2-yl]-8-methyl-1H-quinolin-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]thiophen-2-yl]-8-methyl-1H-quinolin-2-one;2,2,2-trifluoroacetic acid (CID 154983600) is 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-1H-quinolin-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]thiophen-2-yl]-8-methyl-1H-quinolin-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]thiophen-2-yl]-8-methyl-1H-quinolin-2-one;2,2,2-trifluoroacetic acid is Cc1cc(-c2ccc(Cn3cnn(CC(CN)=C(F)F)c3=O)s2)cc2ccc(=O)[nH]c12.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]thiophen-2-yl]-8-methyl-1H-quinolin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is QKYUWXBYFMEWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O2S.C2HF3O2/c1-12-6-14(7-13-2-5-18(29)26-19(12)13)17-4-3-16(31-17)10-27-11-25-28(21(27)30)9-15(8-24)20(22)23;3-2(4,5)1(6)7/h2-7,11H,8-10,24H2,1H3,(H,26,29);(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]thiophen-2-yl]-8-methyl-1H-quinolin-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]thiophen-2-yl]-8-methyl-1H-quinolin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 557.50 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 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]thiophen-2-yl]-8-methyl-1H-quinolin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154983600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).