5,7-dimethyl-6-[[[5-[[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine

C25H22F3N7O — CID 177306438

About 5,7-dimethyl-6-[[[5-[[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine

5,7-dimethyl-6-[[[5-[[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine (PubChem CID 177306438) has the molecular formula C25H22F3N7O and a molecular weight of 493.49 g/mol. Its IUPAC name is 5,7-dimethyl-6-[[[5-[[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine.

Molecular Properties

• Compound Name: 5,7-dimethyl-6-[[[5-[[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine
• PubChem CID: 177306438
• Molecular Formula: C25H22F3N7O
• Molecular Weight: 493.49 g/mol
• Exact Mass: 493.18
• IUPAC Name: 5,7-dimethyl-6-[[[5-[[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine
• SMILES: Cc1cc2c(N)nccc2c(C)c1CNc1cc(OCc2cn3cc(C(F)(F)F)ccc3n2)cnn1
• InChI: InChI=1S/C25H22F3N7O/c1-14-7-20-19(5-6-30-24(20)29)15(2)21(14)10-31-22-8-18(9-32-34-22)36-13-17-12-35-11-16(25(26,27)28)3-4-23(35)33-17/h3-9,11-12H,10,13H2,1-2H3,(H2,29,30)(H,31,34)
• InChIKey: RMCDSZAGQSNOPA-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 103.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.49
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-6-[[[5-[[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine?

The IUPAC name of 5,7-dimethyl-6-[[[5-[[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine (CID 177306438) is 5,7-dimethyl-6-[[[5-[[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine.

What is the SMILES notation for 5,7-dimethyl-6-[[[5-[[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine?

The canonical SMILES for 5,7-dimethyl-6-[[[5-[[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine is Cc1cc2c(N)nccc2c(C)c1CNc1cc(OCc2cn3cc(C(F)(F)F)ccc3n2)cnn1.

What is the InChIKey of 5,7-dimethyl-6-[[[5-[[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine?

The InChIKey is RMCDSZAGQSNOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O/c1-14-7-20-19(5-6-30-24(20)29)15(2)21(14)10-31-22-8-18(9-32-34-22)36-13-17-12-35-11-16(25(26,27)28)3-4-23(35)33-17/h3-9,11-12H,10,13H2,1-2H3,(H2,29,30)(H,31,34).

What are the key properties of 5,7-dimethyl-6-[[[5-[[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine?

5,7-dimethyl-6-[[[5-[[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine has a molecular weight of 493.49 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dimethyl-6-[[[5-[[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine is sourced from PubChem (CID 177306438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).