1-(2,4-difluoro-3-pyridinyl)-2-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]ethanone

C31H22F5N7O2 — CID 58263543

About 1-(2,4-difluoro-3-pyridinyl)-2-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]ethanone

1-(2,4-difluoro-3-pyridinyl)-2-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 58263543) has the molecular formula C31H22F5N7O2 and a molecular weight of 619.55 g/mol. Its IUPAC name is 1-(2,4-difluoro-3-pyridinyl)-2-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-(2,4-difluoro-3-pyridinyl)-2-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 58263543
• Molecular Formula: C31H22F5N7O2
• Molecular Weight: 619.55 g/mol
• Exact Mass: 619.18
• IUPAC Name: 1-(2,4-difluoro-3-pyridinyl)-2-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]ethanone
• SMILES: Cc1cnc(-c2cc(Oc3ccc4c(c3)nc(Nc3ccc(CC(=O)c5c(F)ccnc5F)c(C(F)(F)F)c3)n4C)ccn2)[nH]1
• InChI: InChI=1S/C31H22F5N7O2/c1-16-15-39-29(40-16)24-14-20(7-9-37-24)45-19-5-6-25-23(13-19)42-30(43(25)2)41-18-4-3-17(21(12-18)31(34,35)36)11-26(44)27-22(32)8-10-38-28(27)33/h3-10,12-15H,11H2,1-2H3,(H,39,40)(H,41,42)
• InChIKey: FPCAXKQPCWJMDL-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.55
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(2,4-difluoro-3-pyridinyl)-2-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]ethanone (CID 58263543) is 1-(2,4-difluoro-3-pyridinyl)-2-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]ethanone.

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

The canonical SMILES for 1-(2,4-difluoro-3-pyridinyl)-2-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]ethanone is Cc1cnc(-c2cc(Oc3ccc4c(c3)nc(Nc3ccc(CC(=O)c5c(F)ccnc5F)c(C(F)(F)F)c3)n4C)ccn2)[nH]1.

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

The InChIKey is FPCAXKQPCWJMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F5N7O2/c1-16-15-39-29(40-16)24-14-20(7-9-37-24)45-19-5-6-25-23(13-19)42-30(43(25)2)41-18-4-3-17(21(12-18)31(34,35)36)11-26(44)27-22(32)8-10-38-28(27)33/h3-10,12-15H,11H2,1-2H3,(H,39,40)(H,41,42).

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

1-(2,4-difluoro-3-pyridinyl)-2-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 619.55 g/mol, XLogP of 7.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluoro-3-pyridinyl)-2-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58263543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).