5-[5-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]-2-(4-methylpiperazin-1-yl)benzonitrile

C27H25F3N8O — CID 51037166

About 5-[5-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]-2-(4-methylpiperazin-1-yl)benzonitrile

5-[5-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]-2-(4-methylpiperazin-1-yl)benzonitrile (PubChem CID 51037166) has the molecular formula C27H25F3N8O and a molecular weight of 534.55 g/mol. Its IUPAC name is 5-[5-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]-2-(4-methylpiperazin-1-yl)benzonitrile.

Molecular Properties

• Compound Name: 5-[5-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]-2-(4-methylpiperazin-1-yl)benzonitrile
• PubChem CID: 51037166
• Molecular Formula: C27H25F3N8O
• Molecular Weight: 534.55 g/mol
• Exact Mass: 534.21
• IUPAC Name: 5-[5-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]-2-(4-methylpiperazin-1-yl)benzonitrile
• SMILES: CN1CCN(c2ccc(-n3c(-c4cc(-c5cnc(N)c(C(F)(F)F)c5)ccn4)cn(C)c3=O)cc2C#N)CC1
• InChI: InChI=1S/C27H25F3N8O/c1-35-7-9-37(10-8-35)23-4-3-20(11-18(23)14-31)38-24(16-36(2)26(38)39)22-13-17(5-6-33-22)19-12-21(27(28,29)30)25(32)34-15-19/h3-6,11-13,15-16H,7-10H2,1-2H3,(H2,32,34)
• InChIKey: SOVHCWPIQJOWCZ-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 109.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]-2-(4-methylpiperazin-1-yl)benzonitrile?

The IUPAC name of 5-[5-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]-2-(4-methylpiperazin-1-yl)benzonitrile (CID 51037166) is 5-[5-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]-2-(4-methylpiperazin-1-yl)benzonitrile.

What is the SMILES notation for 5-[5-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]-2-(4-methylpiperazin-1-yl)benzonitrile?

The canonical SMILES for 5-[5-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]-2-(4-methylpiperazin-1-yl)benzonitrile is CN1CCN(c2ccc(-n3c(-c4cc(-c5cnc(N)c(C(F)(F)F)c5)ccn4)cn(C)c3=O)cc2C#N)CC1.

What is the InChIKey of 5-[5-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]-2-(4-methylpiperazin-1-yl)benzonitrile?

The InChIKey is SOVHCWPIQJOWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O/c1-35-7-9-37(10-8-35)23-4-3-20(11-18(23)14-31)38-24(16-36(2)26(38)39)22-13-17(5-6-33-22)19-12-21(27(28,29)30)25(32)34-15-19/h3-6,11-13,15-16H,7-10H2,1-2H3,(H2,32,34).

What are the key properties of 5-[5-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]-2-(4-methylpiperazin-1-yl)benzonitrile?

5-[5-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]-2-(4-methylpiperazin-1-yl)benzonitrile has a molecular weight of 534.55 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]-2-(4-methylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 51037166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).