1-[3-acetyl-6-[5-[[6-(difluoromethoxy)pyridazin-3-yl]amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile

C24H17F2N9O2 — CID 168991744

About 1-[3-acetyl-6-[5-[[6-(difluoromethoxy)pyridazin-3-yl]amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile

1-[3-acetyl-6-[5-[[6-(difluoromethoxy)pyridazin-3-yl]amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile (PubChem CID 168991744) has the molecular formula C24H17F2N9O2 and a molecular weight of 501.46 g/mol. Its IUPAC name is 1-[3-acetyl-6-[5-[[6-(difluoromethoxy)pyridazin-3-yl]amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-acetyl-6-[5-[[6-(difluoromethoxy)pyridazin-3-yl]amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
• PubChem CID: 168991744
• Molecular Formula: C24H17F2N9O2
• Molecular Weight: 501.46 g/mol
• Exact Mass: 501.15
• IUPAC Name: 1-[3-acetyl-6-[5-[[6-(difluoromethoxy)pyridazin-3-yl]amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
• SMILES: CC(=O)c1ccc(-n2cnc3cc(Nc4ccc(OC(F)F)nn4)ccc32)nc1-n1nc(C#N)cc1C
• InChI: InChI=1S/C24H17F2N9O2/c1-13-9-16(11-27)33-35(13)23-17(14(2)36)4-7-21(30-23)34-12-28-18-10-15(3-5-19(18)34)29-20-6-8-22(32-31-20)37-24(25)26/h3-10,12,24H,1-2H3,(H,29,31)
• InChIKey: PUVSWAWSKZYFDH-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 136.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-6-[5-[[6-(difluoromethoxy)pyridazin-3-yl]amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

The IUPAC name of 1-[3-acetyl-6-[5-[[6-(difluoromethoxy)pyridazin-3-yl]amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile (CID 168991744) is 1-[3-acetyl-6-[5-[[6-(difluoromethoxy)pyridazin-3-yl]amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile.

What is the SMILES notation for 1-[3-acetyl-6-[5-[[6-(difluoromethoxy)pyridazin-3-yl]amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

The canonical SMILES for 1-[3-acetyl-6-[5-[[6-(difluoromethoxy)pyridazin-3-yl]amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile is CC(=O)c1ccc(-n2cnc3cc(Nc4ccc(OC(F)F)nn4)ccc32)nc1-n1nc(C#N)cc1C.

What is the InChIKey of 1-[3-acetyl-6-[5-[[6-(difluoromethoxy)pyridazin-3-yl]amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

The InChIKey is PUVSWAWSKZYFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N9O2/c1-13-9-16(11-27)33-35(13)23-17(14(2)36)4-7-21(30-23)34-12-28-18-10-15(3-5-19(18)34)29-20-6-8-22(32-31-20)37-24(25)26/h3-10,12,24H,1-2H3,(H,29,31).

What are the key properties of 1-[3-acetyl-6-[5-[[6-(difluoromethoxy)pyridazin-3-yl]amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

1-[3-acetyl-6-[5-[[6-(difluoromethoxy)pyridazin-3-yl]amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile has a molecular weight of 501.46 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-acetyl-6-[5-[[6-(difluoromethoxy)pyridazin-3-yl]amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 168991744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).