1-[6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-[5-methyl-1-(2,2,2-trifluoroethyl)triazol-4-yl]-3-pyridinyl]ethanol

C24H22F3N9O — CID 170075682

About 1-[6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-[5-methyl-1-(2,2,2-trifluoroethyl)triazol-4-yl]-3-pyridinyl]ethanol

1-[6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-[5-methyl-1-(2,2,2-trifluoroethyl)triazol-4-yl]-3-pyridinyl]ethanol (PubChem CID 170075682) has the molecular formula C24H22F3N9O and a molecular weight of 509.50 g/mol. Its IUPAC name is 1-[6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-[5-methyl-1-(2,2,2-trifluoroethyl)triazol-4-yl]-3-pyridinyl]ethanol.

Molecular Properties

• Compound Name: 1-[6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-[5-methyl-1-(2,2,2-trifluoroethyl)triazol-4-yl]-3-pyridinyl]ethanol
• PubChem CID: 170075682
• Molecular Formula: C24H22F3N9O
• Molecular Weight: 509.50 g/mol
• Exact Mass: 509.19
• IUPAC Name: 1-[6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-[5-methyl-1-(2,2,2-trifluoroethyl)triazol-4-yl]-3-pyridinyl]ethanol
• SMILES: Cc1ccc(Nc2ccc3c(c2)ncn3-c2ccc(C(C)O)c(-c3nnn(CC(F)(F)F)c3C)n2)nn1
• InChI: InChI=1S/C24H22F3N9O/c1-13-4-8-20(32-31-13)29-16-5-7-19-18(10-16)28-12-35(19)21-9-6-17(15(3)37)23(30-21)22-14(2)36(34-33-22)11-24(25,26)27/h4-10,12,15,37H,11H2,1-3H3,(H,29,32)
• InChIKey: FCUNDDPHVHEXPI-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 119.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.50
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-[5-methyl-1-(2,2,2-trifluoroethyl)triazol-4-yl]-3-pyridinyl]ethanol (CID 170075682) is 1-[6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-[5-methyl-1-(2,2,2-trifluoroethyl)triazol-4-yl]-3-pyridinyl]ethanol.

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

The canonical SMILES for 1-[6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-[5-methyl-1-(2,2,2-trifluoroethyl)triazol-4-yl]-3-pyridinyl]ethanol is Cc1ccc(Nc2ccc3c(c2)ncn3-c2ccc(C(C)O)c(-c3nnn(CC(F)(F)F)c3C)n2)nn1.

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

The InChIKey is FCUNDDPHVHEXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N9O/c1-13-4-8-20(32-31-13)29-16-5-7-19-18(10-16)28-12-35(19)21-9-6-17(15(3)37)23(30-21)22-14(2)36(34-33-22)11-24(25,26)27/h4-10,12,15,37H,11H2,1-3H3,(H,29,32).

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

1-[6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-[5-methyl-1-(2,2,2-trifluoroethyl)triazol-4-yl]-3-pyridinyl]ethanol has a molecular weight of 509.50 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-[5-methyl-1-(2,2,2-trifluoroethyl)triazol-4-yl]-3-pyridinyl]ethanol is sourced from PubChem (CID 170075682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).