N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide

About N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide

N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide (PubChem CID 12004865) has the molecular formula C28H32FN5O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide.

Molecular Properties

Compound Name	N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
PubChem CID	12004865
Molecular Formula	C28H32FN5O2
Molecular Weight	489.60 g/mol
Exact Mass	489.25
IUPAC Name	N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
SMILES	CCN(CC)c1ccc(NC(=O)Cn2ncc3c(C)n(Cc4ccccc4F)c(C)c3c2=O)c(C)c1
InChI	InChI=1S/C28H32FN5O2/c1-6-32(7-2)22-12-13-25(18(3)14-22)31-26(35)17-34-28(36)27-20(5)33(19(4)23(27)15-30-34)16-21-10-8-9-11-24(21)29/h8-15H,6-7,16-17H2,1-5H3,(H,31,35)
InChIKey	RYANIIKSGQNLDU-UHFFFAOYSA-N
XLogP	4.80
TPSA	72.16 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide?

The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide (CID 12004865) is N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide.

What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide?

The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide is CCN(CC)c1ccc(NC(=O)Cn2ncc3c(C)n(Cc4ccccc4F)c(C)c3c2=O)c(C)c1.

What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide?

The InChIKey is RYANIIKSGQNLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2/c1-6-32(7-2)22-12-13-25(18(3)14-22)31-26(35)17-34-28(36)27-20(5)33(19(4)23(27)15-30-34)16-21-10-8-9-11-24(21)29/h8-15H,6-7,16-17H2,1-5H3,(H,31,35).

What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide?

N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide has a molecular weight of 489.60 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide is sourced from PubChem (CID 12004865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).