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

C22H21FN4O2S — CID 67569613

IUPAC2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(2-propanoyl-2,3-dihydrothiophen-4-yl)imidazol-4-one
SMILESCCC(=O)C1CC(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)=CS1
InChIInChI=1S/C22H21FN4O2S/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/h4-10,12,18H,3,11H2,1-2H3,(H2,24,26)
InChIKeyYZBVJHVMADLQLO-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.24
Rot. Bonds5

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

2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(2-propanoyl-2,3-dihydrothiophen-4-yl)imidazol-4-one (PubChem CID 67569613) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(2-propanoyl-2,3-dihydrothiophen-4-yl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(2-propanoyl-2,3-dihydrothiophen-4-yl)imidazol-4-one
PubChem CID67569613
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(2-propanoyl-2,3-dihydrothiophen-4-yl)imidazol-4-one
SMILESCCC(=O)C1CC(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)=CS1
InChIInChI=1S/C22H21FN4O2S/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/h4-10,12,18H,3,11H2,1-2H3,(H2,24,26)
InChIKeyYZBVJHVMADLQLO-UHFFFAOYSA-N
XLogP3.24
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.24
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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Related Compounds

2-amino-5-[3,4-bis(oxiran-2-yl)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
CID 89138384
CID 158198737
CID 158198737
acetic acid;[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate
CID 87682085
(5R)-2-amino-5-[1-(cyclopropylmethyl)-5-propanoyl-2,3-dihydropyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
CID 70875695
[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] morpholine-4-sulfonate
CID 69082181
CID 161228017
CID 161228017
2-amino-3-methyl-5-phenyl-5-(3-quinolin-5-ylphenyl)imidazol-4-one
CID 25063649
(5R)-2-amino-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one
CID 59834568
2-amino-2'-(2-fluoro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one
CID 53492050
3-[6-amino-3,3-difluoro-8-[3-(2-fluoro-3-pyridinyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-8-yl]-N,N-dimethylbenzamide
CID 24871630
N-[3-[2-amino-4-(1-ethyl-2-propanoyl-2,3-dihydropyrrol-4-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]butanamide
CID 67570248
(5S)-2-amino-5-[3-(2,5-difluorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one
CID 46830239

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(2-propanoyl-2,3-dihydrothiophen-4-yl)imidazol-4-one?
The IUPAC name of 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(2-propanoyl-2,3-dihydrothiophen-4-yl)imidazol-4-one (CID 67569613) is 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(2-propanoyl-2,3-dihydrothiophen-4-yl)imidazol-4-one.
What is the SMILES notation for 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(2-propanoyl-2,3-dihydrothiophen-4-yl)imidazol-4-one?
The canonical SMILES for 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(2-propanoyl-2,3-dihydrothiophen-4-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-(2-propanoyl-2,3-dihydrothiophen-4-yl)imidazol-4-one?
The InChIKey is YZBVJHVMADLQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/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/h4-10,12,18H,3,11H2,1-2H3,(H2,24,26).
What are the key properties of 2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(2-propanoyl-2,3-dihydrothiophen-4-yl)imidazol-4-one?
2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(2-propanoyl-2,3-dihydrothiophen-4-yl)imidazol-4-one has a molecular weight of 424.50 g/mol, XLogP of 3.24, 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-(2-propanoyl-2,3-dihydrothiophen-4-yl)imidazol-4-one is sourced from PubChem (CID 67569613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).