2-amino-5-(3,4-difluoro-5-pyridazin-3-ylphenyl)-5-[5-(fluoromethyl)-3-pyridinyl]-3-methylimidazol-4-one

C20H15F3N6O — CID 146622526

IUPAC2-amino-5-(3,4-difluoro-5-pyridazin-3-ylphenyl)-5-[5-(fluoromethyl)-3-pyridinyl]-3-methylimidazol-4-one
SMILESCN1C(=O)C(c2cncc(CF)c2)(c2cc(F)c(F)c(-c3cccnn3)c2)N=C1N
InChIInChI=1S/C20H15F3N6O/c1-29-18(30)20(27-19(29)24,13-5-11(8-21)9-25-10-13)12-6-14(17(23)15(22)7-12)16-3-2-4-26-28-16/h2-7,9-10H,8H2,1H3,(H2,24,27)
InChIKeyZXBMXKBMRWETDK-UHFFFAOYSA-N
MW412.38 g/mol
LogP2.32
Rot. Bonds4

About 2-amino-5-(3,4-difluoro-5-pyridazin-3-ylphenyl)-5-[5-(fluoromethyl)-3-pyridinyl]-3-methylimidazol-4-one

2-amino-5-(3,4-difluoro-5-pyridazin-3-ylphenyl)-5-[5-(fluoromethyl)-3-pyridinyl]-3-methylimidazol-4-one (PubChem CID 146622526) has the molecular formula C20H15F3N6O and a molecular weight of 412.38 g/mol. Its IUPAC name is 2-amino-5-(3,4-difluoro-5-pyridazin-3-ylphenyl)-5-[5-(fluoromethyl)-3-pyridinyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-(3,4-difluoro-5-pyridazin-3-ylphenyl)-5-[5-(fluoromethyl)-3-pyridinyl]-3-methylimidazol-4-one
PubChem CID146622526
Molecular FormulaC20H15F3N6O
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC Name2-amino-5-(3,4-difluoro-5-pyridazin-3-ylphenyl)-5-[5-(fluoromethyl)-3-pyridinyl]-3-methylimidazol-4-one
SMILESCN1C(=O)C(c2cncc(CF)c2)(c2cc(F)c(F)c(-c3cccnn3)c2)N=C1N
InChIInChI=1S/C20H15F3N6O/c1-29-18(30)20(27-19(29)24,13-5-11(8-21)9-25-10-13)12-6-14(17(23)15(22)7-12)16-3-2-4-26-28-16/h2-7,9-10H,8H2,1H3,(H2,24,27)
InChIKeyZXBMXKBMRWETDK-UHFFFAOYSA-N
XLogP2.32
TPSA97.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3,4-difluoro-5-pyridazin-3-ylphenyl)-5-[5-(fluoromethyl)-3-pyridinyl]-3-methylimidazol-4-one?
The IUPAC name of 2-amino-5-(3,4-difluoro-5-pyridazin-3-ylphenyl)-5-[5-(fluoromethyl)-3-pyridinyl]-3-methylimidazol-4-one (CID 146622526) is 2-amino-5-(3,4-difluoro-5-pyridazin-3-ylphenyl)-5-[5-(fluoromethyl)-3-pyridinyl]-3-methylimidazol-4-one.
What is the SMILES notation for 2-amino-5-(3,4-difluoro-5-pyridazin-3-ylphenyl)-5-[5-(fluoromethyl)-3-pyridinyl]-3-methylimidazol-4-one?
The canonical SMILES for 2-amino-5-(3,4-difluoro-5-pyridazin-3-ylphenyl)-5-[5-(fluoromethyl)-3-pyridinyl]-3-methylimidazol-4-one is CN1C(=O)C(c2cncc(CF)c2)(c2cc(F)c(F)c(-c3cccnn3)c2)N=C1N.
What is the InChIKey of 2-amino-5-(3,4-difluoro-5-pyridazin-3-ylphenyl)-5-[5-(fluoromethyl)-3-pyridinyl]-3-methylimidazol-4-one?
The InChIKey is ZXBMXKBMRWETDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O/c1-29-18(30)20(27-19(29)24,13-5-11(8-21)9-25-10-13)12-6-14(17(23)15(22)7-12)16-3-2-4-26-28-16/h2-7,9-10H,8H2,1H3,(H2,24,27).
What are the key properties of 2-amino-5-(3,4-difluoro-5-pyridazin-3-ylphenyl)-5-[5-(fluoromethyl)-3-pyridinyl]-3-methylimidazol-4-one?
2-amino-5-(3,4-difluoro-5-pyridazin-3-ylphenyl)-5-[5-(fluoromethyl)-3-pyridinyl]-3-methylimidazol-4-one has a molecular weight of 412.38 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3,4-difluoro-5-pyridazin-3-ylphenyl)-5-[5-(fluoromethyl)-3-pyridinyl]-3-methylimidazol-4-one is sourced from PubChem (CID 146622526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).