1-[2-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone

C26H20F3N7O2 — CID 168991814

About 1-[2-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone

1-[2-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone (PubChem CID 168991814) has the molecular formula C26H20F3N7O2 and a molecular weight of 519.49 g/mol. Its IUPAC name is 1-[2-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone
• PubChem CID: 168991814
• Molecular Formula: C26H20F3N7O2
• Molecular Weight: 519.49 g/mol
• Exact Mass: 519.16
• IUPAC Name: 1-[2-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone
• SMILES: COc1cc(C(F)(F)F)c(-c2nc(-n3cnc4cc(Nc5ccc(C)nn5)ccc43)ccc2C(C)=O)cn1
• InChI: InChI=1S/C26H20F3N7O2/c1-14-4-8-22(35-34-14)32-16-5-7-21-20(10-16)31-13-36(21)23-9-6-17(15(2)37)25(33-23)18-12-30-24(38-3)11-19(18)26(27,28)29/h4-13H,1-3H3,(H,32,35)
• InChIKey: SNUCKLJKPXXPJD-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.49
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone?

The IUPAC name of 1-[2-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone (CID 168991814) is 1-[2-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[2-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone?

The canonical SMILES for 1-[2-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone is COc1cc(C(F)(F)F)c(-c2nc(-n3cnc4cc(Nc5ccc(C)nn5)ccc43)ccc2C(C)=O)cn1.

What is the InChIKey of 1-[2-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone?

The InChIKey is SNUCKLJKPXXPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O2/c1-14-4-8-22(35-34-14)32-16-5-7-21-20(10-16)31-13-36(21)23-9-6-17(15(2)37)25(33-23)18-12-30-24(38-3)11-19(18)26(27,28)29/h4-13H,1-3H3,(H,32,35).

What are the key properties of 1-[2-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone?

1-[2-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone has a molecular weight of 519.49 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 168991814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).