3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-N,4-dimethylbenzamide

C23H18F2N4O2 — CID 46184147

IUPAC3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(-c2cc3cnnc(-c4ccc(F)cc4F)c3n(C)c2=O)c1
InChIInChI=1S/C23H18F2N4O2/c1-12-4-5-13(22(30)26-2)8-17(12)18-9-14-11-27-28-20(21(14)29(3)23(18)31)16-7-6-15(24)10-19(16)25/h4-11H,1-3H3,(H,26,30)
InChIKeyUCMHWBVZAGDCDI-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.61
Rot. Bonds3

About 3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-N,4-dimethylbenzamide

3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-N,4-dimethylbenzamide (PubChem CID 46184147) has the molecular formula C23H18F2N4O2 and a molecular weight of 420.42 g/mol. Its IUPAC name is 3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-N,4-dimethylbenzamide
PubChem CID46184147
Molecular FormulaC23H18F2N4O2
Molecular Weight420.42 g/mol
Exact Mass420.14
IUPAC Name3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(-c2cc3cnnc(-c4ccc(F)cc4F)c3n(C)c2=O)c1
InChIInChI=1S/C23H18F2N4O2/c1-12-4-5-13(22(30)26-2)8-17(12)18-9-14-11-27-28-20(21(14)29(3)23(18)31)16-7-6-15(24)10-19(16)25/h4-11H,1-3H3,(H,26,30)
InChIKeyUCMHWBVZAGDCDI-UHFFFAOYSA-N
XLogP3.61
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-N,4-dimethylbenzamide?
The IUPAC name of 3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-N,4-dimethylbenzamide (CID 46184147) is 3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(-c2cc3cnnc(-c4ccc(F)cc4F)c3n(C)c2=O)c1.
What is the InChIKey of 3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-N,4-dimethylbenzamide?
The InChIKey is UCMHWBVZAGDCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O2/c1-12-4-5-13(22(30)26-2)8-17(12)18-9-14-11-27-28-20(21(14)29(3)23(18)31)16-7-6-15(24)10-19(16)25/h4-11H,1-3H3,(H,26,30).
What are the key properties of 3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-N,4-dimethylbenzamide?
3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-N,4-dimethylbenzamide has a molecular weight of 420.42 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-N,4-dimethylbenzamide is sourced from PubChem (CID 46184147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).