2-amino-5-[3-(2-fluoro-3-pyridinyl)-3-methylcyclohexa-1,5-dien-1-yl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one

C23H23FN4O2S — CID 71220589

IUPAC2-amino-5-[3-(2-fluoro-3-pyridinyl)-3-methylcyclohexa-1,5-dien-1-yl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one
SMILESCCC(=O)c1cc(C2(C3=CC(C)(c4cccnc4F)CC=C3)N=C(N)N(C)C2=O)cs1
InChIInChI=1S/C23H23FN4O2S/c1-4-17(29)18-11-15(13-31-18)23(20(30)28(3)21(25)27-23)14-7-5-9-22(2,12-14)16-8-6-10-26-19(16)24/h5-8,10-13H,4,9H2,1-3H3,(H2,25,27)
InChIKeyCJXHTLQFZJLDFX-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.70
Rot. Bonds5

About 2-amino-5-[3-(2-fluoro-3-pyridinyl)-3-methylcyclohexa-1,5-dien-1-yl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one

2-amino-5-[3-(2-fluoro-3-pyridinyl)-3-methylcyclohexa-1,5-dien-1-yl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one (PubChem CID 71220589) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-amino-5-[3-(2-fluoro-3-pyridinyl)-3-methylcyclohexa-1,5-dien-1-yl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[3-(2-fluoro-3-pyridinyl)-3-methylcyclohexa-1,5-dien-1-yl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one
PubChem CID71220589
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name2-amino-5-[3-(2-fluoro-3-pyridinyl)-3-methylcyclohexa-1,5-dien-1-yl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one
SMILESCCC(=O)c1cc(C2(C3=CC(C)(c4cccnc4F)CC=C3)N=C(N)N(C)C2=O)cs1
InChIInChI=1S/C23H23FN4O2S/c1-4-17(29)18-11-15(13-31-18)23(20(30)28(3)21(25)27-23)14-7-5-9-22(2,12-14)16-8-6-10-26-19(16)24/h5-8,10-13H,4,9H2,1-3H3,(H2,25,27)
InChIKeyCJXHTLQFZJLDFX-UHFFFAOYSA-N
XLogP3.70
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.70
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)-3-methylcyclohexa-1,5-dien-1-yl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one?
The IUPAC name of 2-amino-5-[3-(2-fluoro-3-pyridinyl)-3-methylcyclohexa-1,5-dien-1-yl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one (CID 71220589) is 2-amino-5-[3-(2-fluoro-3-pyridinyl)-3-methylcyclohexa-1,5-dien-1-yl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one.
What is the SMILES notation for 2-amino-5-[3-(2-fluoro-3-pyridinyl)-3-methylcyclohexa-1,5-dien-1-yl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one?
The canonical SMILES for 2-amino-5-[3-(2-fluoro-3-pyridinyl)-3-methylcyclohexa-1,5-dien-1-yl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one is CCC(=O)c1cc(C2(C3=CC(C)(c4cccnc4F)CC=C3)N=C(N)N(C)C2=O)cs1.
What is the InChIKey of 2-amino-5-[3-(2-fluoro-3-pyridinyl)-3-methylcyclohexa-1,5-dien-1-yl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one?
The InChIKey is CJXHTLQFZJLDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-4-17(29)18-11-15(13-31-18)23(20(30)28(3)21(25)27-23)14-7-5-9-22(2,12-14)16-8-6-10-26-19(16)24/h5-8,10-13H,4,9H2,1-3H3,(H2,25,27).
What are the key properties of 2-amino-5-[3-(2-fluoro-3-pyridinyl)-3-methylcyclohexa-1,5-dien-1-yl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one?
2-amino-5-[3-(2-fluoro-3-pyridinyl)-3-methylcyclohexa-1,5-dien-1-yl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one has a molecular weight of 438.53 g/mol, XLogP of 3.70, 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)-3-methylcyclohexa-1,5-dien-1-yl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one is sourced from PubChem (CID 71220589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).