3-[4-[5-[4-[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile

C26H21F4N5O — CID 123961677

About 3-[4-[5-[4-[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile

3-[4-[5-[4-[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile (PubChem CID 123961677) has the molecular formula C26H21F4N5O and a molecular weight of 495.48 g/mol. Its IUPAC name is 3-[4-[5-[4-[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 3-[4-[5-[4-[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile
• PubChem CID: 123961677
• Molecular Formula: C26H21F4N5O
• Molecular Weight: 495.48 g/mol
• Exact Mass: 495.17
• IUPAC Name: 3-[4-[5-[4-[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile
• SMILES: CC(C#N)Cc1ccc(-n2c(-c3cc(-c4cc(F)c(N)c(C(F)(F)F)c4)ccn3)cn(C)c2=O)cc1
• InChI: InChI=1S/C26H21F4N5O/c1-15(13-31)9-16-3-5-19(6-4-16)35-23(14-34(2)25(35)36)22-12-17(7-8-33-22)18-10-20(26(28,29)30)24(32)21(27)11-18/h3-8,10-12,14-15H,9,32H2,1-2H3
• InChIKey: LRBKQJLAQWFHAN-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 89.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.48
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile?

The IUPAC name of 3-[4-[5-[4-[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile (CID 123961677) is 3-[4-[5-[4-[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile.

What is the SMILES notation for 3-[4-[5-[4-[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile?

The canonical SMILES for 3-[4-[5-[4-[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile is CC(C#N)Cc1ccc(-n2c(-c3cc(-c4cc(F)c(N)c(C(F)(F)F)c4)ccn3)cn(C)c2=O)cc1.

What is the InChIKey of 3-[4-[5-[4-[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile?

The InChIKey is LRBKQJLAQWFHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N5O/c1-15(13-31)9-16-3-5-19(6-4-16)35-23(14-34(2)25(35)36)22-12-17(7-8-33-22)18-10-20(26(28,29)30)24(32)21(27)11-18/h3-8,10-12,14-15H,9,32H2,1-2H3.

What are the key properties of 3-[4-[5-[4-[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile?

3-[4-[5-[4-[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 495.48 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[4-[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 123961677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).