[5-[2-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]ethyl]-2-oxo-1-pyridinyl] 2,2,2-trifluoroacetate

C21H19F5N4O4S — CID 174210709

IUPAC[5-[2-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]ethyl]-2-oxo-1-pyridinyl] 2,2,2-trifluoroacetate
SMILESNCC(Cn1ccn(Cc2ccc(CCc3ccc(=O)n(OC(=O)C(F)(F)F)c3)s2)c1=O)=C(F)F
InChIInChI=1S/C21H19F5N4O4S/c22-18(23)14(9-27)11-28-7-8-29(20(28)33)12-16-5-4-15(35-16)3-1-13-2-6-17(31)30(10-13)34-19(32)21(24,25)26/h2,4-8,10H,1,3,9,11-12,27H2
InChIKeyYDXOXNWAFHEFKJ-UHFFFAOYSA-N
MW518.46 g/mol
LogP2.33
Rot. Bonds9

About [5-[2-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]ethyl]-2-oxo-1-pyridinyl] 2,2,2-trifluoroacetate

[5-[2-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]ethyl]-2-oxo-1-pyridinyl] 2,2,2-trifluoroacetate (PubChem CID 174210709) has the molecular formula C21H19F5N4O4S and a molecular weight of 518.46 g/mol. Its IUPAC name is [5-[2-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]ethyl]-2-oxo-1-pyridinyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[2-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]ethyl]-2-oxo-1-pyridinyl] 2,2,2-trifluoroacetate
PubChem CID174210709
Molecular FormulaC21H19F5N4O4S
Molecular Weight518.46 g/mol
Exact Mass518.10
IUPAC Name[5-[2-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]ethyl]-2-oxo-1-pyridinyl] 2,2,2-trifluoroacetate
SMILESNCC(Cn1ccn(Cc2ccc(CCc3ccc(=O)n(OC(=O)C(F)(F)F)c3)s2)c1=O)=C(F)F
InChIInChI=1S/C21H19F5N4O4S/c22-18(23)14(9-27)11-28-7-8-29(20(28)33)12-16-5-4-15(35-16)3-1-13-2-6-17(31)30(10-13)34-19(32)21(24,25)26/h2,4-8,10H,1,3,9,11-12,27H2
InChIKeyYDXOXNWAFHEFKJ-UHFFFAOYSA-N
XLogP2.33
TPSA101.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]ethyl]-2-oxo-1-pyridinyl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-[2-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]ethyl]-2-oxo-1-pyridinyl] 2,2,2-trifluoroacetate (CID 174210709) is [5-[2-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]ethyl]-2-oxo-1-pyridinyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[2-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]ethyl]-2-oxo-1-pyridinyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[2-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]ethyl]-2-oxo-1-pyridinyl] 2,2,2-trifluoroacetate is NCC(Cn1ccn(Cc2ccc(CCc3ccc(=O)n(OC(=O)C(F)(F)F)c3)s2)c1=O)=C(F)F.
What is the InChIKey of [5-[2-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]ethyl]-2-oxo-1-pyridinyl] 2,2,2-trifluoroacetate?
The InChIKey is YDXOXNWAFHEFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4O4S/c22-18(23)14(9-27)11-28-7-8-29(20(28)33)12-16-5-4-15(35-16)3-1-13-2-6-17(31)30(10-13)34-19(32)21(24,25)26/h2,4-8,10H,1,3,9,11-12,27H2.
What are the key properties of [5-[2-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]ethyl]-2-oxo-1-pyridinyl] 2,2,2-trifluoroacetate?
[5-[2-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]ethyl]-2-oxo-1-pyridinyl] 2,2,2-trifluoroacetate has a molecular weight of 518.46 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[5-[[3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]ethyl]-2-oxo-1-pyridinyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 174210709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).