2-amino-5-[4-(difluoromethoxy)phenyl]-5-[(1E,3E,5Z)-3-(6-fluoro-3-pyridinyl)hepta-1,3,5-trienyl]-3-methylimidazol-4-one

C23H21F3N4O2 — CID 89138386

IUPAC2-amino-5-[4-(difluoromethoxy)phenyl]-5-[(1E,3E,5Z)-3-(6-fluoro-3-pyridinyl)hepta-1,3,5-trienyl]-3-methylimidazol-4-one
SMILESC/C=C\C=C(/C=C/C1(c2ccc(OC(F)F)cc2)N=C(N)N(C)C1=O)c1ccc(F)nc1
InChIInChI=1S/C23H21F3N4O2/c1-3-4-5-15(16-6-11-19(24)28-14-16)12-13-23(20(31)30(2)22(27)29-23)17-7-9-18(10-8-17)32-21(25)26/h3-14,21H,1-2H3,(H2,27,29)/b4-3-,13-12+,15-5+
InChIKeyQXXCFZICZNLMJS-YOTOOLIKSA-N
MW442.44 g/mol
LogP4.02
Rot. Bonds7

About 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[(1E,3E,5Z)-3-(6-fluoro-3-pyridinyl)hepta-1,3,5-trienyl]-3-methylimidazol-4-one

2-amino-5-[4-(difluoromethoxy)phenyl]-5-[(1E,3E,5Z)-3-(6-fluoro-3-pyridinyl)hepta-1,3,5-trienyl]-3-methylimidazol-4-one (PubChem CID 89138386) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[(1E,3E,5Z)-3-(6-fluoro-3-pyridinyl)hepta-1,3,5-trienyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[4-(difluoromethoxy)phenyl]-5-[(1E,3E,5Z)-3-(6-fluoro-3-pyridinyl)hepta-1,3,5-trienyl]-3-methylimidazol-4-one
PubChem CID89138386
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name2-amino-5-[4-(difluoromethoxy)phenyl]-5-[(1E,3E,5Z)-3-(6-fluoro-3-pyridinyl)hepta-1,3,5-trienyl]-3-methylimidazol-4-one
SMILESC/C=C\C=C(/C=C/C1(c2ccc(OC(F)F)cc2)N=C(N)N(C)C1=O)c1ccc(F)nc1
InChIInChI=1S/C23H21F3N4O2/c1-3-4-5-15(16-6-11-19(24)28-14-16)12-13-23(20(31)30(2)22(27)29-23)17-7-9-18(10-8-17)32-21(25)26/h3-14,21H,1-2H3,(H2,27,29)/b4-3-,13-12+,15-5+
InChIKeyQXXCFZICZNLMJS-YOTOOLIKSA-N
XLogP4.02
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[(1E,3E,5Z)-3-(6-fluoro-3-pyridinyl)hepta-1,3,5-trienyl]-3-methylimidazol-4-one?
The IUPAC name of 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[(1E,3E,5Z)-3-(6-fluoro-3-pyridinyl)hepta-1,3,5-trienyl]-3-methylimidazol-4-one (CID 89138386) is 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[(1E,3E,5Z)-3-(6-fluoro-3-pyridinyl)hepta-1,3,5-trienyl]-3-methylimidazol-4-one.
What is the SMILES notation for 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[(1E,3E,5Z)-3-(6-fluoro-3-pyridinyl)hepta-1,3,5-trienyl]-3-methylimidazol-4-one?
The canonical SMILES for 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[(1E,3E,5Z)-3-(6-fluoro-3-pyridinyl)hepta-1,3,5-trienyl]-3-methylimidazol-4-one is C/C=C\C=C(/C=C/C1(c2ccc(OC(F)F)cc2)N=C(N)N(C)C1=O)c1ccc(F)nc1.
What is the InChIKey of 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[(1E,3E,5Z)-3-(6-fluoro-3-pyridinyl)hepta-1,3,5-trienyl]-3-methylimidazol-4-one?
The InChIKey is QXXCFZICZNLMJS-YOTOOLIKSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-3-4-5-15(16-6-11-19(24)28-14-16)12-13-23(20(31)30(2)22(27)29-23)17-7-9-18(10-8-17)32-21(25)26/h3-14,21H,1-2H3,(H2,27,29)/b4-3-,13-12+,15-5+.
What are the key properties of 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[(1E,3E,5Z)-3-(6-fluoro-3-pyridinyl)hepta-1,3,5-trienyl]-3-methylimidazol-4-one?
2-amino-5-[4-(difluoromethoxy)phenyl]-5-[(1E,3E,5Z)-3-(6-fluoro-3-pyridinyl)hepta-1,3,5-trienyl]-3-methylimidazol-4-one has a molecular weight of 442.44 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[(1E,3E,5Z)-3-(6-fluoro-3-pyridinyl)hepta-1,3,5-trienyl]-3-methylimidazol-4-one is sourced from PubChem (CID 89138386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).