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

C31H28ClF3N8 — CID 134196107

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

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-4-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134196107) 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-[[(S)-isoquinolin-4-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-4-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134196107
• Molecular Formula: C31H28ClF3N8
• Molecular Weight: 605.07 g/mol
• Exact Mass: 604.21
• IUPAC Name: 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-4-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3cncc4ccccc34)cc12
• InChI: InChI=1S/C31H28ClF3N8/c1-29(2,3)17-39-26-19(12-36)14-38-27-22(26)10-20(11-24(27)32)40-28(23-15-37-13-18-6-4-5-7-21(18)23)25-16-43(42-41-25)30(8-9-30)31(33,34)35/h4-7,10-11,13-16,28,40H,8-9,17H2,1-3H3,(H,38,39)/t28-/m0/s1
• InChIKey: LSKIUFBGWNZBLV-NDEPHWFRSA-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-[[(S)-isoquinolin-4-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-4-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (CID 134196107) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-4-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-[[(S)-isoquinolin-4-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-4-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3cncc4ccccc34)cc12.

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

The InChIKey is LSKIUFBGWNZBLV-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H28ClF3N8/c1-29(2,3)17-39-26-19(12-36)14-38-27-22(26)10-20(11-24(27)32)40-28(23-15-37-13-18-6-4-5-7-21(18)23)25-16-43(42-41-25)30(8-9-30)31(33,34)35/h4-7,10-11,13-16,28,40H,8-9,17H2,1-3H3,(H,38,39)/t28-/m0/s1.

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

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-4-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-[[(S)-isoquinolin-4-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).