5-[3-methyl-2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]pyridine-2-carbonitrile

C28H22F3N7O — CID 11977541

About 5-[3-methyl-2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]pyridine-2-carbonitrile

5-[3-methyl-2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]pyridine-2-carbonitrile (PubChem CID 11977541) has the molecular formula C28H22F3N7O and a molecular weight of 529.53 g/mol. Its IUPAC name is 5-[3-methyl-2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-methyl-2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]pyridine-2-carbonitrile
• PubChem CID: 11977541
• Molecular Formula: C28H22F3N7O
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.18
• IUPAC Name: 5-[3-methyl-2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]pyridine-2-carbonitrile
• SMILES: Cn1c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c3cc(-c4ccc(C#N)nc4)ccc3ncc21
• InChI: InChI=1S/C28H22F3N7O/c1-36-25-16-35-23-6-3-17(18-2-4-19(14-32)34-15-18)12-21(23)26(25)38(27(36)39)20-5-7-24(22(13-20)28(29,30)31)37-10-8-33-9-11-37/h2-7,12-13,15-16,33H,8-11H2,1H3
• InChIKey: CKYSWWAXOVVDCG-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 91.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-methyl-2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]pyridine-2-carbonitrile?

The IUPAC name of 5-[3-methyl-2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]pyridine-2-carbonitrile (CID 11977541) is 5-[3-methyl-2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 5-[3-methyl-2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]pyridine-2-carbonitrile?

The canonical SMILES for 5-[3-methyl-2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]pyridine-2-carbonitrile is Cn1c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c3cc(-c4ccc(C#N)nc4)ccc3ncc21.

What is the InChIKey of 5-[3-methyl-2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]pyridine-2-carbonitrile?

The InChIKey is CKYSWWAXOVVDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O/c1-36-25-16-35-23-6-3-17(18-2-4-19(14-32)34-15-18)12-21(23)26(25)38(27(36)39)20-5-7-24(22(13-20)28(29,30)31)37-10-8-33-9-11-37/h2-7,12-13,15-16,33H,8-11H2,1H3.

What are the key properties of 5-[3-methyl-2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]pyridine-2-carbonitrile?

5-[3-methyl-2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]pyridine-2-carbonitrile has a molecular weight of 529.53 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-methyl-2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 11977541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).