3-(2,4-difluoroanilino)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrido[2,3-d]pyridazin-2-one

C21H12F6N4O — CID 46185677

IUPAC3-(2,4-difluoroanilino)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrido[2,3-d]pyridazin-2-one
SMILESCn1c(=O)c(Nc2ccc(F)cc2F)cc2cnnc(-c3ccc(C(F)(F)F)cc3F)c21
InChIInChI=1S/C21H12F6N4O/c1-31-19-10(6-17(20(31)32)29-16-5-3-12(22)8-15(16)24)9-28-30-18(19)13-4-2-11(7-14(13)23)21(25,26)27/h2-9,29H,1H3
InChIKeyRQBUBMNDUFVNIB-UHFFFAOYSA-N
MW450.34 g/mol
LogP5.18
Rot. Bonds3

About 3-(2,4-difluoroanilino)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrido[2,3-d]pyridazin-2-one

3-(2,4-difluoroanilino)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrido[2,3-d]pyridazin-2-one (PubChem CID 46185677) has the molecular formula C21H12F6N4O and a molecular weight of 450.34 g/mol. Its IUPAC name is 3-(2,4-difluoroanilino)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrido[2,3-d]pyridazin-2-one.

Molecular Properties

Compound Name3-(2,4-difluoroanilino)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrido[2,3-d]pyridazin-2-one
PubChem CID46185677
Molecular FormulaC21H12F6N4O
Molecular Weight450.34 g/mol
Exact Mass450.09
IUPAC Name3-(2,4-difluoroanilino)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrido[2,3-d]pyridazin-2-one
SMILESCn1c(=O)c(Nc2ccc(F)cc2F)cc2cnnc(-c3ccc(C(F)(F)F)cc3F)c21
InChIInChI=1S/C21H12F6N4O/c1-31-19-10(6-17(20(31)32)29-16-5-3-12(22)8-15(16)24)9-28-30-18(19)13-4-2-11(7-14(13)23)21(25,26)27/h2-9,29H,1H3
InChIKeyRQBUBMNDUFVNIB-UHFFFAOYSA-N
XLogP5.18
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.34
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(2,4-difluorophenyl)-3-(2,4-difluorophenylamino)-1-methylpyrido[3,2-d]pyridazin-2(1H)-one
CID 46185428
N-cyclopropyl-3-(8-(2,4-difluorophenyl)-1-methyl-2-oxo-1,2-dihydropyrido(3,2-d)pyridazin-3-yl)-4-methylbenzamide
CID 46182955
3-[8-(2,4-Difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-4-methylbenzamide
CID 46182956
N-Cyclopropyl-3-(8-(2,4-difluorophenyl)-1-methyl-2-oxo-1,2-dihydropyrido[3,2-d]pyridazin-3-yl)-5-fluoro-4-methylbenzamide
CID 46182957
3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-N,4-dimethylbenzamide
CID 46184147
8-(2,4-Difluorophenyl)-3-(4-fluorophenylamino)-1-methylpyrido-[3,2-d]pyridazin-2(1H)-one
CID 46185682
8-(2,4-Difluorophenyl)-3-((4-fluorophenyl)(methyl)amino)-1-methylpyrido[3,2-d]pyridazin-2(1H)-one
CID 46930631
8-(2,4-Difluorophenyl)-3-[(2,4-difluorophenyl)methyl]-1-methylpyrido[2,3-d]pyridazin-2-one
CID 46930633
3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-4-methyl-N-(1-methylcyclopropyl)benzamide
CID 46930726
(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 24981637
8-(2,4-Difluorophenyl)-3-[(4-fluorophenyl)methyl]-1-methylpyrido[2,3-d]pyridazin-2-one
CID 46930632
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]prop-2-enamide
CID 2552466

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoroanilino)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrido[2,3-d]pyridazin-2-one?
The IUPAC name of 3-(2,4-difluoroanilino)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrido[2,3-d]pyridazin-2-one (CID 46185677) is 3-(2,4-difluoroanilino)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrido[2,3-d]pyridazin-2-one.
What is the SMILES notation for 3-(2,4-difluoroanilino)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrido[2,3-d]pyridazin-2-one?
The canonical SMILES for 3-(2,4-difluoroanilino)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrido[2,3-d]pyridazin-2-one is Cn1c(=O)c(Nc2ccc(F)cc2F)cc2cnnc(-c3ccc(C(F)(F)F)cc3F)c21.
What is the InChIKey of 3-(2,4-difluoroanilino)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrido[2,3-d]pyridazin-2-one?
The InChIKey is RQBUBMNDUFVNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6N4O/c1-31-19-10(6-17(20(31)32)29-16-5-3-12(22)8-15(16)24)9-28-30-18(19)13-4-2-11(7-14(13)23)21(25,26)27/h2-9,29H,1H3.
What are the key properties of 3-(2,4-difluoroanilino)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrido[2,3-d]pyridazin-2-one?
3-(2,4-difluoroanilino)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrido[2,3-d]pyridazin-2-one has a molecular weight of 450.34 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluoroanilino)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrido[2,3-d]pyridazin-2-one is sourced from PubChem (CID 46185677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).