2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-thiophen-3-ylphenyl)-3-methylimidazol-4-one

C21H19FN4O2S — CID 146622492

IUPAC2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-thiophen-3-ylphenyl)-3-methylimidazol-4-one
SMILESCOc1cc(-c2ccsc2)cc(C2(c3ccnc(CF)c3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C21H19FN4O2S/c1-26-19(27)21(25-20(26)23,15-3-5-24-17(9-15)11-22)16-7-14(8-18(10-16)28-2)13-4-6-29-12-13/h3-10,12H,11H2,1-2H3,(H2,23,25)
InChIKeyHELOWRFFQDOYHO-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.32
Rot. Bonds5

About 2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-thiophen-3-ylphenyl)-3-methylimidazol-4-one

2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-thiophen-3-ylphenyl)-3-methylimidazol-4-one (PubChem CID 146622492) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-thiophen-3-ylphenyl)-3-methylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-thiophen-3-ylphenyl)-3-methylimidazol-4-one
PubChem CID146622492
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC Name2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-thiophen-3-ylphenyl)-3-methylimidazol-4-one
SMILESCOc1cc(-c2ccsc2)cc(C2(c3ccnc(CF)c3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C21H19FN4O2S/c1-26-19(27)21(25-20(26)23,15-3-5-24-17(9-15)11-22)16-7-14(8-18(10-16)28-2)13-4-6-29-12-13/h3-10,12H,11H2,1-2H3,(H2,23,25)
InChIKeyHELOWRFFQDOYHO-UHFFFAOYSA-N
XLogP3.32
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-thiophen-3-ylphenyl)-3-methylimidazol-4-one?
The IUPAC name of 2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-thiophen-3-ylphenyl)-3-methylimidazol-4-one (CID 146622492) is 2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-thiophen-3-ylphenyl)-3-methylimidazol-4-one.
What is the SMILES notation for 2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-thiophen-3-ylphenyl)-3-methylimidazol-4-one?
The canonical SMILES for 2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-thiophen-3-ylphenyl)-3-methylimidazol-4-one is COc1cc(-c2ccsc2)cc(C2(c3ccnc(CF)c3)N=C(N)N(C)C2=O)c1.
What is the InChIKey of 2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-thiophen-3-ylphenyl)-3-methylimidazol-4-one?
The InChIKey is HELOWRFFQDOYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-26-19(27)21(25-20(26)23,15-3-5-24-17(9-15)11-22)16-7-14(8-18(10-16)28-2)13-4-6-29-12-13/h3-10,12H,11H2,1-2H3,(H2,23,25).
What are the key properties of 2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-thiophen-3-ylphenyl)-3-methylimidazol-4-one?
2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-thiophen-3-ylphenyl)-3-methylimidazol-4-one has a molecular weight of 410.47 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(fluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-thiophen-3-ylphenyl)-3-methylimidazol-4-one is sourced from PubChem (CID 146622492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).