8-(2,4-difluorophenyl)-3-(4-fluoro-N-methylanilino)-1-methylpyrido[2,3-d]pyridazin-2-one

C21H15F3N4O — CID 46930631

IUPAC8-(2,4-difluorophenyl)-3-(4-fluoro-N-methylanilino)-1-methylpyrido[2,3-d]pyridazin-2-one
SMILESCN(c1ccc(F)cc1)c1cc2cnnc(-c3ccc(F)cc3F)c2n(C)c1=O
InChIInChI=1S/C21H15F3N4O/c1-27(15-6-3-13(22)4-7-15)18-9-12-11-25-26-19(20(12)28(2)21(18)29)16-8-5-14(23)10-17(16)24/h3-11H,1-2H3
InChIKeyAZOLAYLFIHNBPQ-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.18
Rot. Bonds3

About 8-(2,4-difluorophenyl)-3-(4-fluoro-N-methylanilino)-1-methylpyrido[2,3-d]pyridazin-2-one

8-(2,4-difluorophenyl)-3-(4-fluoro-N-methylanilino)-1-methylpyrido[2,3-d]pyridazin-2-one (PubChem CID 46930631) has the molecular formula C21H15F3N4O and a molecular weight of 396.37 g/mol. Its IUPAC name is 8-(2,4-difluorophenyl)-3-(4-fluoro-N-methylanilino)-1-methylpyrido[2,3-d]pyridazin-2-one.

Molecular Properties

Compound Name8-(2,4-difluorophenyl)-3-(4-fluoro-N-methylanilino)-1-methylpyrido[2,3-d]pyridazin-2-one
PubChem CID46930631
Molecular FormulaC21H15F3N4O
Molecular Weight396.37 g/mol
Exact Mass396.12
IUPAC Name8-(2,4-difluorophenyl)-3-(4-fluoro-N-methylanilino)-1-methylpyrido[2,3-d]pyridazin-2-one
SMILESCN(c1ccc(F)cc1)c1cc2cnnc(-c3ccc(F)cc3F)c2n(C)c1=O
InChIInChI=1S/C21H15F3N4O/c1-27(15-6-3-13(22)4-7-15)18-9-12-11-25-26-19(20(12)28(2)21(18)29)16-8-5-14(23)10-17(16)24/h3-11H,1-2H3
InChIKeyAZOLAYLFIHNBPQ-UHFFFAOYSA-N
XLogP4.18
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2,4-difluorophenyl)-3-(4-fluoro-N-methylanilino)-1-methylpyrido[2,3-d]pyridazin-2-one?
The IUPAC name of 8-(2,4-difluorophenyl)-3-(4-fluoro-N-methylanilino)-1-methylpyrido[2,3-d]pyridazin-2-one (CID 46930631) is 8-(2,4-difluorophenyl)-3-(4-fluoro-N-methylanilino)-1-methylpyrido[2,3-d]pyridazin-2-one.
What is the SMILES notation for 8-(2,4-difluorophenyl)-3-(4-fluoro-N-methylanilino)-1-methylpyrido[2,3-d]pyridazin-2-one?
The canonical SMILES for 8-(2,4-difluorophenyl)-3-(4-fluoro-N-methylanilino)-1-methylpyrido[2,3-d]pyridazin-2-one is CN(c1ccc(F)cc1)c1cc2cnnc(-c3ccc(F)cc3F)c2n(C)c1=O.
What is the InChIKey of 8-(2,4-difluorophenyl)-3-(4-fluoro-N-methylanilino)-1-methylpyrido[2,3-d]pyridazin-2-one?
The InChIKey is AZOLAYLFIHNBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O/c1-27(15-6-3-13(22)4-7-15)18-9-12-11-25-26-19(20(12)28(2)21(18)29)16-8-5-14(23)10-17(16)24/h3-11H,1-2H3.
What are the key properties of 8-(2,4-difluorophenyl)-3-(4-fluoro-N-methylanilino)-1-methylpyrido[2,3-d]pyridazin-2-one?
8-(2,4-difluorophenyl)-3-(4-fluoro-N-methylanilino)-1-methylpyrido[2,3-d]pyridazin-2-one has a molecular weight of 396.37 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-difluorophenyl)-3-(4-fluoro-N-methylanilino)-1-methylpyrido[2,3-d]pyridazin-2-one is sourced from PubChem (CID 46930631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).