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

C23H22F5N5O4S — CID 154983584

IUPAC6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-3-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2csc(Cn3cnn(CC(CN)=C(F)F)c3=O)c2)cc2c1NC(=O)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21F2N5O2S.C2HF3O2/c1-12-4-14(5-13-2-3-18(29)26-19(12)13)15-6-17(31-10-15)9-27-11-25-28(21(27)30)8-16(7-24)20(22)23;3-2(4,5)1(6)7/h4-6,10-11H,2-3,7-9,24H2,1H3,(H,26,29);(H,6,7)
InChIKeyPDURPCLESKKNCL-UHFFFAOYSA-N
MW559.52 g/mol
LogP3.76
Rot. Bonds6

About 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-3-yl]-8-methyl-3,4-dihydro-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-3-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 154983584) has the molecular formula C23H22F5N5O4S and a molecular weight of 559.52 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-3-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-3-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
PubChem CID154983584
Molecular FormulaC23H22F5N5O4S
Molecular Weight559.52 g/mol
Exact Mass559.13
IUPAC Name6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-3-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2csc(Cn3cnn(CC(CN)=C(F)F)c3=O)c2)cc2c1NC(=O)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21F2N5O2S.C2HF3O2/c1-12-4-14(5-13-2-3-18(29)26-19(12)13)15-6-17(31-10-15)9-27-11-25-28(21(27)30)8-16(7-24)20(22)23;3-2(4,5)1(6)7/h4-6,10-11H,2-3,7-9,24H2,1H3,(H,26,29);(H,6,7)
InChIKeyPDURPCLESKKNCL-UHFFFAOYSA-N
XLogP3.76
TPSA132.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.52
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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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-3-yl]-8-methyl-3,4-dihydro-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-3-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid (CID 154983584) is 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-3-yl]-8-methyl-3,4-dihydro-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-3-yl]-8-methyl-3,4-dihydro-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-3-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid is Cc1cc(-c2csc(Cn3cnn(CC(CN)=C(F)F)c3=O)c2)cc2c1NC(=O)CC2.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-3-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is PDURPCLESKKNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2S.C2HF3O2/c1-12-4-14(5-13-2-3-18(29)26-19(12)13)15-6-17(31-10-15)9-27-11-25-28(21(27)30)8-16(7-24)20(22)23;3-2(4,5)1(6)7/h4-6,10-11H,2-3,7-9,24H2,1H3,(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-3-yl]-8-methyl-3,4-dihydro-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-3-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 559.52 g/mol, XLogP of 3.76, 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-3-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154983584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).