1-[2-[3-(difluoromethyl)-4,5-dimethylpyrazol-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol

C25H24F2N8O — CID 168991871

About 1-[2-[3-(difluoromethyl)-4,5-dimethylpyrazol-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol

1-[2-[3-(difluoromethyl)-4,5-dimethylpyrazol-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol (PubChem CID 168991871) has the molecular formula C25H24F2N8O and a molecular weight of 490.52 g/mol. Its IUPAC name is 1-[2-[3-(difluoromethyl)-4,5-dimethylpyrazol-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol.

Molecular Properties

• Compound Name: 1-[2-[3-(difluoromethyl)-4,5-dimethylpyrazol-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol
• PubChem CID: 168991871
• Molecular Formula: C25H24F2N8O
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.20
• IUPAC Name: 1-[2-[3-(difluoromethyl)-4,5-dimethylpyrazol-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol
• SMILES: Cc1ccc(Nc2ccc3c(c2)ncn3-c2ccc(C(C)O)c(-n3nc(C(F)F)c(C)c3C)n2)nn1
• InChI: InChI=1S/C25H24F2N8O/c1-13-5-9-21(32-31-13)29-17-6-8-20-19(11-17)28-12-34(20)22-10-7-18(16(4)36)25(30-22)35-15(3)14(2)23(33-35)24(26)27/h5-12,16,24,36H,1-4H3,(H,29,32)
• InChIKey: UWUJPKBWEPERIK-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 106.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(difluoromethyl)-4,5-dimethylpyrazol-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?

The IUPAC name of 1-[2-[3-(difluoromethyl)-4,5-dimethylpyrazol-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol (CID 168991871) is 1-[2-[3-(difluoromethyl)-4,5-dimethylpyrazol-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol.

What is the SMILES notation for 1-[2-[3-(difluoromethyl)-4,5-dimethylpyrazol-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?

The canonical SMILES for 1-[2-[3-(difluoromethyl)-4,5-dimethylpyrazol-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol is Cc1ccc(Nc2ccc3c(c2)ncn3-c2ccc(C(C)O)c(-n3nc(C(F)F)c(C)c3C)n2)nn1.

What is the InChIKey of 1-[2-[3-(difluoromethyl)-4,5-dimethylpyrazol-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?

The InChIKey is UWUJPKBWEPERIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N8O/c1-13-5-9-21(32-31-13)29-17-6-8-20-19(11-17)28-12-34(20)22-10-7-18(16(4)36)25(30-22)35-15(3)14(2)23(33-35)24(26)27/h5-12,16,24,36H,1-4H3,(H,29,32).

What are the key properties of 1-[2-[3-(difluoromethyl)-4,5-dimethylpyrazol-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?

1-[2-[3-(difluoromethyl)-4,5-dimethylpyrazol-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol has a molecular weight of 490.52 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(difluoromethyl)-4,5-dimethylpyrazol-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol is sourced from PubChem (CID 168991871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).