3-methyl-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-2-en-1-one

C29H25F3N6O2 — CID 58263962

About 3-methyl-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-2-en-1-one

3-methyl-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-2-en-1-one (PubChem CID 58263962) has the molecular formula C29H25F3N6O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is 3-methyl-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-2-en-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-2-en-1-one
• PubChem CID: 58263962
• Molecular Formula: C29H25F3N6O2
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.20
• IUPAC Name: 3-methyl-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-2-en-1-one
• SMILES: CC(C)=CC(=O)c1ccc(Nc2nc3cc(Oc4ccnc(-c5ncc(C)[nH]5)c4)ccc3n2C)cc1C(F)(F)F
• InChI: InChI=1S/C29H25F3N6O2/c1-16(2)11-26(39)21-7-5-18(12-22(21)29(30,31)32)36-28-37-23-13-19(6-8-25(23)38(28)4)40-20-9-10-33-24(14-20)27-34-15-17(3)35-27/h5-15H,1-4H3,(H,34,35)(H,36,37)
• InChIKey: YCFQFGWPBNHKCV-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-2-en-1-one?

The IUPAC name of 3-methyl-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-2-en-1-one (CID 58263962) is 3-methyl-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-2-en-1-one.

What is the SMILES notation for 3-methyl-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-2-en-1-one?

The canonical SMILES for 3-methyl-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-2-en-1-one is CC(C)=CC(=O)c1ccc(Nc2nc3cc(Oc4ccnc(-c5ncc(C)[nH]5)c4)ccc3n2C)cc1C(F)(F)F.

What is the InChIKey of 3-methyl-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-2-en-1-one?

The InChIKey is YCFQFGWPBNHKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O2/c1-16(2)11-26(39)21-7-5-18(12-22(21)29(30,31)32)36-28-37-23-13-19(6-8-25(23)38(28)4)40-20-9-10-33-24(14-20)27-34-15-17(3)35-27/h5-15H,1-4H3,(H,34,35)(H,36,37).

What are the key properties of 3-methyl-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-2-en-1-one?

3-methyl-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-2-en-1-one has a molecular weight of 546.55 g/mol, XLogP of 7.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-2-en-1-one is sourced from PubChem (CID 58263962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).