8-chloro-4-(2,2-dimethylpropylamino)-6-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile

C31H28ClF3N8 — CID 134196496

About 8-chloro-4-(2,2-dimethylpropylamino)-6-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(2,2-dimethylpropylamino)-6-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134196496) has the molecular formula C31H28ClF3N8 and a molecular weight of 605.07 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(2,2-dimethylpropylamino)-6-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134196496
• Molecular Formula: C31H28ClF3N8
• Molecular Weight: 605.07 g/mol
• Exact Mass: 604.21
• IUPAC Name: 8-chloro-4-(2,2-dimethylpropylamino)-6-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(NC(c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4ncccc34)cc12
• InChI: InChI=1S/C31H28ClF3N8/c1-29(2,3)17-39-26-18(14-36)15-38-27-22(26)12-19(13-23(27)32)40-28(21-6-4-8-24-20(21)7-5-11-37-24)25-16-43(42-41-25)30(9-10-30)31(33,34)35/h4-8,11-13,15-16,28,40H,9-10,17H2,1-3H3,(H,38,39)
• InChIKey: OJEUJNJOVNTVKG-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.07
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (CID 134196496) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(NC(c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4ncccc34)cc12.

What is the InChIKey of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

The InChIKey is OJEUJNJOVNTVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N8/c1-29(2,3)17-39-26-18(14-36)15-38-27-22(26)12-19(13-23(27)32)40-28(21-6-4-8-24-20(21)7-5-11-37-24)25-16-43(42-41-25)30(9-10-30)31(33,34)35/h4-8,11-13,15-16,28,40H,9-10,17H2,1-3H3,(H,38,39).

What are the key properties of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

8-chloro-4-(2,2-dimethylpropylamino)-6-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 605.07 g/mol, XLogP of 7.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).