1-[2,6-dimethoxy-4-[5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one

C26H26F3N5O3 — CID 157060591

About 1-[2,6-dimethoxy-4-[5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one

1-[2,6-dimethoxy-4-[5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one (PubChem CID 157060591) has the molecular formula C26H26F3N5O3 and a molecular weight of 513.52 g/mol. Its IUPAC name is 1-[2,6-dimethoxy-4-[5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

• Compound Name: 1-[2,6-dimethoxy-4-[5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one
• PubChem CID: 157060591
• Molecular Formula: C26H26F3N5O3
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.20
• IUPAC Name: 1-[2,6-dimethoxy-4-[5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one
• SMILES: COc1cc(-n2cnc3cc(-c4cnn(C5CN(C)C5)c4)ccc32)cc(OC)c1C(=O)CCC(F)(F)F
• InChI: InChI=1S/C26H26F3N5O3/c1-32-13-19(14-32)34-12-17(11-31-34)16-4-5-21-20(8-16)30-15-33(21)18-9-23(36-2)25(24(10-18)37-3)22(35)6-7-26(27,28)29/h4-5,8-12,15,19H,6-7,13-14H2,1-3H3
• InChIKey: ABHDOQUZRSKCEP-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 74.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethoxy-4-[5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one?

The IUPAC name of 1-[2,6-dimethoxy-4-[5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one (CID 157060591) is 1-[2,6-dimethoxy-4-[5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one.

What is the SMILES notation for 1-[2,6-dimethoxy-4-[5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one?

The canonical SMILES for 1-[2,6-dimethoxy-4-[5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one is COc1cc(-n2cnc3cc(-c4cnn(C5CN(C)C5)c4)ccc32)cc(OC)c1C(=O)CCC(F)(F)F.

What is the InChIKey of 1-[2,6-dimethoxy-4-[5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one?

The InChIKey is ABHDOQUZRSKCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O3/c1-32-13-19(14-32)34-12-17(11-31-34)16-4-5-21-20(8-16)30-15-33(21)18-9-23(36-2)25(24(10-18)37-3)22(35)6-7-26(27,28)29/h4-5,8-12,15,19H,6-7,13-14H2,1-3H3.

What are the key properties of 1-[2,6-dimethoxy-4-[5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one?

1-[2,6-dimethoxy-4-[5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one has a molecular weight of 513.52 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-dimethoxy-4-[5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 157060591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).