5-(5-acetyl-1-ethylpyrrol-3-yl)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one

C23H22FN5O2 — CID 15948983

IUPAC5-(5-acetyl-1-ethylpyrrol-3-yl)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
SMILESCCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C(C)=O
InChIInChI=1S/C23H22FN5O2/c1-4-29-13-17(12-19(29)14(2)30)23(21(31)28(3)22(25)27-23)16-8-5-7-15(11-16)18-9-6-10-26-20(18)24/h5-13H,4H2,1-3H3,(H2,25,27)
InChIKeyHJNJYAJGVDNNQL-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.94
Rot. Bonds5

About 5-(5-acetyl-1-ethylpyrrol-3-yl)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one

5-(5-acetyl-1-ethylpyrrol-3-yl)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one (PubChem CID 15948983) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 5-(5-acetyl-1-ethylpyrrol-3-yl)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name5-(5-acetyl-1-ethylpyrrol-3-yl)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
PubChem CID15948983
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name5-(5-acetyl-1-ethylpyrrol-3-yl)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
SMILESCCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C(C)=O
InChIInChI=1S/C23H22FN5O2/c1-4-29-13-17(12-19(29)14(2)30)23(21(31)28(3)22(25)27-23)16-8-5-7-15(11-16)18-9-6-10-26-20(18)24/h5-13H,4H2,1-3H3,(H2,25,27)
InChIKeyHJNJYAJGVDNNQL-UHFFFAOYSA-N
XLogP2.94
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.94
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 5-(5-acetyl-1-ethylpyrrol-3-yl)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of 5-(5-acetyl-1-ethylpyrrol-3-yl)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one (CID 15948983) is 5-(5-acetyl-1-ethylpyrrol-3-yl)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for 5-(5-acetyl-1-ethylpyrrol-3-yl)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for 5-(5-acetyl-1-ethylpyrrol-3-yl)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one is CCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C(C)=O.
What is the InChIKey of 5-(5-acetyl-1-ethylpyrrol-3-yl)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is HJNJYAJGVDNNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-4-29-13-17(12-19(29)14(2)30)23(21(31)28(3)22(25)27-23)16-8-5-7-15(11-16)18-9-6-10-26-20(18)24/h5-13H,4H2,1-3H3,(H2,25,27).
What are the key properties of 5-(5-acetyl-1-ethylpyrrol-3-yl)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one?
5-(5-acetyl-1-ethylpyrrol-3-yl)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one has a molecular weight of 419.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-acetyl-1-ethylpyrrol-3-yl)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 15948983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).