1-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-methylurea

C22H19ClF2N8O2 — CID 118095161

About 1-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-methylurea

1-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-methylurea (PubChem CID 118095161) has the molecular formula C22H19ClF2N8O2 and a molecular weight of 500.90 g/mol. Its IUPAC name is 1-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-methylurea
• PubChem CID: 118095161
• Molecular Formula: C22H19ClF2N8O2
• Molecular Weight: 500.90 g/mol
• Exact Mass: 500.13
• IUPAC Name: 1-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-methylurea
• SMILES: CNC(=O)Nc1cn(C)c2c1C(=O)N(c1cc(C)c3nnc(C(F)F)n3n1)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C22H19ClF2N8O2/c1-10-8-14(30-33-19(10)28-29-20(33)18(24)25)32-16(11-4-6-12(23)7-5-11)17-15(21(32)34)13(9-31(17)3)27-22(35)26-2/h4-9,16,18H,1-3H3,(H2,26,27,35)
• InChIKey: RNLAJPMWXHNSOJ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 109.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.90
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-methylurea?

The IUPAC name of 1-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-methylurea (CID 118095161) is 1-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-methylurea.

What is the SMILES notation for 1-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-methylurea?

The canonical SMILES for 1-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-methylurea is CNC(=O)Nc1cn(C)c2c1C(=O)N(c1cc(C)c3nnc(C(F)F)n3n1)C2c1ccc(Cl)cc1.

What is the InChIKey of 1-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-methylurea?

The InChIKey is RNLAJPMWXHNSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N8O2/c1-10-8-14(30-33-19(10)28-29-20(33)18(24)25)32-16(11-4-6-12(23)7-5-11)17-15(21(32)34)13(9-31(17)3)27-22(35)26-2/h4-9,16,18H,1-3H3,(H2,26,27,35).

What are the key properties of 1-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-methylurea?

1-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-methylurea has a molecular weight of 500.90 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-methylurea is sourced from PubChem (CID 118095161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).