2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one

C22H19FN4O2S — CID 56675696

IUPAC2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one
SMILESCCC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1
InChIInChI=1S/C22H19FN4O2S/c1-3-17(28)18-11-15(12-30-18)22(20(29)27(2)21(24)26-22)14-7-4-6-13(10-14)16-8-5-9-25-19(16)23/h4-12H,3H2,1-2H3,(H2,24,26)
InChIKeySYHWIMVHWVXBDN-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.57
Rot. Bonds5

About 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one

2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one (PubChem CID 56675696) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one
PubChem CID56675696
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Name2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one
SMILESCCC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1
InChIInChI=1S/C22H19FN4O2S/c1-3-17(28)18-11-15(12-30-18)22(20(29)27(2)21(24)26-22)14-7-4-6-13(10-14)16-8-5-9-25-19(16)23/h4-12H,3H2,1-2H3,(H2,24,26)
InChIKeySYHWIMVHWVXBDN-UHFFFAOYSA-N
XLogP3.57
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one?
The IUPAC name of 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one (CID 56675696) is 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one.
What is the SMILES notation for 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one?
The canonical SMILES for 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one is CCC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.
What is the InChIKey of 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one?
The InChIKey is SYHWIMVHWVXBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-3-17(28)18-11-15(12-30-18)22(20(29)27(2)21(24)26-22)14-7-4-6-13(10-14)16-8-5-9-25-19(16)23/h4-12H,3H2,1-2H3,(H2,24,26).
What are the key properties of 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one?
2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one has a molecular weight of 422.49 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one is sourced from PubChem (CID 56675696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).