(5S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one

C23H21FN4O2 — CID 52946928

IUPAC(5S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
SMILESCOc1ccc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C
InChIInChI=1S/C23H21FN4O2/c1-14-12-17(9-10-19(14)30-3)23(21(29)28(2)22(25)27-23)16-7-4-6-15(13-16)18-8-5-11-26-20(18)24/h4-13H,1-3H3,(H2,25,27)/t23-/m0/s1
InChIKeyFZVZGKTWGPYMHW-QHCPKHFHSA-N
MW404.45 g/mol
LogP3.24
Rot. Bonds4

About (5S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one

(5S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one (PubChem CID 52946928) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is (5S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
PubChem CID52946928
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name(5S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
SMILESCOc1ccc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C
InChIInChI=1S/C23H21FN4O2/c1-14-12-17(9-10-19(14)30-3)23(21(29)28(2)22(25)27-23)16-7-4-6-15(13-16)18-8-5-11-26-20(18)24/h4-13H,1-3H3,(H2,25,27)/t23-/m0/s1
InChIKeyFZVZGKTWGPYMHW-QHCPKHFHSA-N
XLogP3.24
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (5S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one?
The IUPAC name of (5S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one (CID 52946928) is (5S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one.
What is the SMILES notation for (5S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one?
The canonical SMILES for (5S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one is COc1ccc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C.
What is the InChIKey of (5S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one?
The InChIKey is FZVZGKTWGPYMHW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-14-12-17(9-10-19(14)30-3)23(21(29)28(2)22(25)27-23)16-7-4-6-15(13-16)18-8-5-11-26-20(18)24/h4-13H,1-3H3,(H2,25,27)/t23-/m0/s1.
What are the key properties of (5S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one?
(5S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one has a molecular weight of 404.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one is sourced from PubChem (CID 52946928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).