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

C26H22F3N5O — CID 51037576

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

2-[4-[5-[4-[4-amino-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile (PubChem CID 51037576) has the molecular formula C26H22F3N5O and a molecular weight of 477.49 g/mol. Its IUPAC name is 2-[4-[5-[4-[4-amino-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[4-[5-[4-[4-amino-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile
• PubChem CID: 51037576
• Molecular Formula: C26H22F3N5O
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.18
• IUPAC Name: 2-[4-[5-[4-[4-amino-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile
• SMILES: Cn1cc(-c2cc(-c3ccc(N)c(C(F)(F)F)c3)ccn2)n(-c2ccc(C(C)(C)C#N)cc2)c1=O
• InChI: InChI=1S/C26H22F3N5O/c1-25(2,15-30)18-5-7-19(8-6-18)34-23(14-33(3)24(34)35)22-13-17(10-11-32-22)16-4-9-21(31)20(12-16)26(27,28)29/h4-14H,31H2,1-3H3
• InChIKey: ZTZCLQLXJQLESL-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 89.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	5.31
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 2-[4-[5-[4-[4-amino-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile?

The IUPAC name of 2-[4-[5-[4-[4-amino-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile (CID 51037576) is 2-[4-[5-[4-[4-amino-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile.

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

The canonical SMILES for 2-[4-[5-[4-[4-amino-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile is Cn1cc(-c2cc(-c3ccc(N)c(C(F)(F)F)c3)ccn2)n(-c2ccc(C(C)(C)C#N)cc2)c1=O.

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

The InChIKey is ZTZCLQLXJQLESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O/c1-25(2,15-30)18-5-7-19(8-6-18)34-23(14-33(3)24(34)35)22-13-17(10-11-32-22)16-4-9-21(31)20(12-16)26(27,28)29/h4-14H,31H2,1-3H3.

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

2-[4-[5-[4-[4-amino-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 477.49 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[4-[4-amino-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 51037576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).