5-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one;2,2,2-trifluoroacetic acid

C21H21F5N4O4S — CID 175798618

IUPAC5-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one;2,2,2-trifluoroacetic acid
SMILESCCn1cc(-c2ccc(Cn3ccn(CC(CN)=C(F)F)c3=O)s2)ccc1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20F2N4O2S.C2HF3O2/c1-2-23-10-13(3-6-17(23)26)16-5-4-15(28-16)12-25-8-7-24(19(25)27)11-14(9-22)18(20)21;3-2(4,5)1(6)7/h3-8,10H,2,9,11-12,22H2,1H3;(H,6,7)
InChIKeyHOFCEMPEWHBQGF-UHFFFAOYSA-N
MW520.48 g/mol
LogP3.35
Rot. Bonds7

About 5-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one;2,2,2-trifluoroacetic acid

5-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 175798618) has the molecular formula C21H21F5N4O4S and a molecular weight of 520.48 g/mol. Its IUPAC name is 5-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one;2,2,2-trifluoroacetic acid
PubChem CID175798618
Molecular FormulaC21H21F5N4O4S
Molecular Weight520.48 g/mol
Exact Mass520.12
IUPAC Name5-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one;2,2,2-trifluoroacetic acid
SMILESCCn1cc(-c2ccc(Cn3ccn(CC(CN)=C(F)F)c3=O)s2)ccc1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20F2N4O2S.C2HF3O2/c1-2-23-10-13(3-6-17(23)26)16-5-4-15(28-16)12-25-8-7-24(19(25)27)11-14(9-22)18(20)21;3-2(4,5)1(6)7/h3-8,10H,2,9,11-12,22H2,1H3;(H,6,7)
InChIKeyHOFCEMPEWHBQGF-UHFFFAOYSA-N
XLogP3.35
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one;2,2,2-trifluoroacetic acid (CID 175798618) is 5-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one;2,2,2-trifluoroacetic acid is CCn1cc(-c2ccc(Cn3ccn(CC(CN)=C(F)F)c3=O)s2)ccc1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is HOFCEMPEWHBQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O2S.C2HF3O2/c1-2-23-10-13(3-6-17(23)26)16-5-4-15(28-16)12-25-8-7-24(19(25)27)11-14(9-22)18(20)21;3-2(4,5)1(6)7/h3-8,10H,2,9,11-12,22H2,1H3;(H,6,7).
What are the key properties of 5-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one;2,2,2-trifluoroacetic acid?
5-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 520.48 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175798618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).