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2-amino-5-[2-(difluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one

C21H18F2N6O2 — CID 153496036

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-amino-5-[2-(difluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one
SMILESCOc1cc(-c2ccnnc2)cc(C2(c3ccnc(C(F)F)c3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C21H18F2N6O2/c1-29-19(30)21(28-20(29)24,14-4-5-25-17(10-14)18(22)23)15-7-13(8-16(9-15)31-2)12-3-6-26-27-11-12/h3-11,18H,1-2H3,(H2,24,28)
InChIKeyYVICFTFGUCWYJA-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.52
Rot. Bonds5

About 2-amino-5-[2-(difluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one

2-amino-5-[2-(difluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one (PubChem CID 153496036) has the molecular formula C21H18F2N6O2 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2-amino-5-[2-(difluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[2-(difluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one
PubChem CID153496036
Molecular FormulaC21H18F2N6O2
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Name2-amino-5-[2-(difluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one
SMILESCOc1cc(-c2ccnnc2)cc(C2(c3ccnc(C(F)F)c3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C21H18F2N6O2/c1-29-19(30)21(28-20(29)24,14-4-5-25-17(10-14)18(22)23)15-7-13(8-16(9-15)31-2)12-3-6-26-27-11-12/h3-11,18H,1-2H3,(H2,24,28)
InChIKeyYVICFTFGUCWYJA-UHFFFAOYSA-N
XLogP2.52
TPSA106.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(difluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one?
The IUPAC name of 2-amino-5-[2-(difluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one (CID 153496036) is 2-amino-5-[2-(difluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one.
What is the SMILES notation for 2-amino-5-[2-(difluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one?
The canonical SMILES for 2-amino-5-[2-(difluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one is COc1cc(-c2ccnnc2)cc(C2(c3ccnc(C(F)F)c3)N=C(N)N(C)C2=O)c1.
What is the InChIKey of 2-amino-5-[2-(difluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one?
The InChIKey is YVICFTFGUCWYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O2/c1-29-19(30)21(28-20(29)24,14-4-5-25-17(10-14)18(22)23)15-7-13(8-16(9-15)31-2)12-3-6-26-27-11-12/h3-11,18H,1-2H3,(H2,24,28).
What are the key properties of 2-amino-5-[2-(difluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one?
2-amino-5-[2-(difluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one has a molecular weight of 424.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(difluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-pyridazin-4-ylphenyl)-3-methylimidazol-4-one is sourced from PubChem (CID 153496036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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