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

C23H20F2N4O2 — CID 44631933

IUPAC(5S)-2-amino-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
SMILESCOc1ccc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C
InChIInChI=1S/C23H20F2N4O2/c1-13-11-14(7-9-19(13)31-3)23(21(30)29(2)22(26)28-23)15-6-8-18(24)17(12-15)16-5-4-10-27-20(16)25/h4-12H,1-3H3,(H2,26,28)/t23-/m0/s1
InChIKeyJIBQVJZSWQNHLX-QHCPKHFHSA-N
MW422.44 g/mol
LogP3.37
Rot. Bonds4

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

(5S)-2-amino-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one (PubChem CID 44631933) has the molecular formula C23H20F2N4O2 and a molecular weight of 422.44 g/mol. Its IUPAC name is (5S)-2-amino-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5S)-2-amino-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
PubChem CID44631933
Molecular FormulaC23H20F2N4O2
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name(5S)-2-amino-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
SMILESCOc1ccc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C
InChIInChI=1S/C23H20F2N4O2/c1-13-11-14(7-9-19(13)31-3)23(21(30)29(2)22(26)28-23)15-6-8-18(24)17(12-15)16-5-4-10-27-20(16)25/h4-12H,1-3H3,(H2,26,28)/t23-/m0/s1
InChIKeyJIBQVJZSWQNHLX-QHCPKHFHSA-N
XLogP3.37
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.37
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-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one?
The IUPAC name of (5S)-2-amino-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one (CID 44631933) is (5S)-2-amino-5-[4-fluoro-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-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one?
The canonical SMILES for (5S)-2-amino-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one is COc1ccc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C.
What is the InChIKey of (5S)-2-amino-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one?
The InChIKey is JIBQVJZSWQNHLX-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20F2N4O2/c1-13-11-14(7-9-19(13)31-3)23(21(30)29(2)22(26)28-23)15-6-8-18(24)17(12-15)16-5-4-10-27-20(16)25/h4-12H,1-3H3,(H2,26,28)/t23-/m0/s1.
What are the key properties of (5S)-2-amino-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one?
(5S)-2-amino-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one has a molecular weight of 422.44 g/mol, XLogP of 3.37, 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-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one is sourced from PubChem (CID 44631933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).