[6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-3-yl]-8-methyl-2-oxo-3,4-dihydroquinolin-1-yl] 2,2,2-trifluoroacetate

C23H20F5N5O4S — CID 154983585

IUPAC[6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-3-yl]-8-methyl-2-oxo-3,4-dihydroquinolin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(-c2csc(Cn3cnn(CC(CN)=C(F)F)c3=O)c2)cc2c1N(OC(=O)C(F)(F)F)C(=O)CC2
InChIInChI=1S/C23H20F5N5O4S/c1-12-4-14(5-13-2-3-18(34)33(19(12)13)37-21(35)23(26,27)28)15-6-17(38-10-15)9-31-11-30-32(22(31)36)8-16(7-29)20(24)25/h4-6,10-11H,2-3,7-9,29H2,1H3
InChIKeyIRWHAILKSSRLRD-UHFFFAOYSA-N
MW557.50 g/mol
LogP3.54
Rot. Bonds7

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-2-oxo-3,4-dihydroquinolin-1-yl] 2,2,2-trifluoroacetate

[6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-3-yl]-8-methyl-2-oxo-3,4-dihydroquinolin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 154983585) 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-3-yl]-8-methyl-2-oxo-3,4-dihydroquinolin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-3-yl]-8-methyl-2-oxo-3,4-dihydroquinolin-1-yl] 2,2,2-trifluoroacetate
PubChem CID154983585
Molecular FormulaC23H20F5N5O4S
Molecular Weight557.50 g/mol
Exact Mass557.12
IUPAC Name[6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-3-yl]-8-methyl-2-oxo-3,4-dihydroquinolin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(-c2csc(Cn3cnn(CC(CN)=C(F)F)c3=O)c2)cc2c1N(OC(=O)C(F)(F)F)C(=O)CC2
InChIInChI=1S/C23H20F5N5O4S/c1-12-4-14(5-13-2-3-18(34)33(19(12)13)37-21(35)23(26,27)28)15-6-17(38-10-15)9-31-11-30-32(22(31)36)8-16(7-29)20(24)25/h4-6,10-11H,2-3,7-9,29H2,1H3
InChIKeyIRWHAILKSSRLRD-UHFFFAOYSA-N
XLogP3.54
TPSA112.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-2-oxo-3,4-dihydroquinolin-1-yl] 2,2,2-trifluoroacetate 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-2-oxo-3,4-dihydroquinolin-1-yl] 2,2,2-trifluoroacetate?
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-2-oxo-3,4-dihydroquinolin-1-yl] 2,2,2-trifluoroacetate (CID 154983585) 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-2-oxo-3,4-dihydroquinolin-1-yl] 2,2,2-trifluoroacetate.
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-2-oxo-3,4-dihydroquinolin-1-yl] 2,2,2-trifluoroacetate?
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-2-oxo-3,4-dihydroquinolin-1-yl] 2,2,2-trifluoroacetate is Cc1cc(-c2csc(Cn3cnn(CC(CN)=C(F)F)c3=O)c2)cc2c1N(OC(=O)C(F)(F)F)C(=O)CC2.
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-2-oxo-3,4-dihydroquinolin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is IRWHAILKSSRLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F5N5O4S/c1-12-4-14(5-13-2-3-18(34)33(19(12)13)37-21(35)23(26,27)28)15-6-17(38-10-15)9-31-11-30-32(22(31)36)8-16(7-29)20(24)25/h4-6,10-11H,2-3,7-9,29H2,1H3.
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-2-oxo-3,4-dihydroquinolin-1-yl] 2,2,2-trifluoroacetate?
[6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-3-yl]-8-methyl-2-oxo-3,4-dihydroquinolin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 557.50 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-2-oxo-3,4-dihydroquinolin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 154983585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).