4-(2,2-dimethylpropylamino)-6-[[(1-methylindazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile

C31H29F3N10 — CID 134196985

About 4-(2,2-dimethylpropylamino)-6-[[(1-methylindazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile

4-(2,2-dimethylpropylamino)-6-[[(1-methylindazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile (PubChem CID 134196985) has the molecular formula C31H29F3N10 and a molecular weight of 598.64 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-6-[[(1-methylindazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropylamino)-6-[[(1-methylindazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile
• PubChem CID: 134196985
• Molecular Formula: C31H29F3N10
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.25
• IUPAC Name: 4-(2,2-dimethylpropylamino)-6-[[(1-methylindazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile
• SMILES: Cn1ncc2c(C(Nc3cc(C#N)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C4(C(F)(F)F)CC4)nn3)cccc21
• InChI: InChI=1S/C31H29F3N10/c1-29(2,3)17-38-27-19(13-36)14-37-26-18(12-35)10-20(11-22(26)27)40-28(21-6-5-7-25-23(21)15-39-43(25)4)24-16-44(42-41-24)30(8-9-30)31(32,33)34/h5-7,10-11,14-16,28,40H,8-9,17H2,1-4H3,(H,37,38)
• InChIKey: DPYQNZMNWIOZER-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 133.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-(2,2-dimethylpropylamino)-6-[[(1-methylindazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile (CID 134196985) is 4-(2,2-dimethylpropylamino)-6-[[(1-methylindazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile.

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

The canonical SMILES for 4-(2,2-dimethylpropylamino)-6-[[(1-methylindazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile is Cn1ncc2c(C(Nc3cc(C#N)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C4(C(F)(F)F)CC4)nn3)cccc21.

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

The InChIKey is DPYQNZMNWIOZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N10/c1-29(2,3)17-38-27-19(13-36)14-37-26-18(12-35)10-20(11-22(26)27)40-28(21-6-5-7-25-23(21)15-39-43(25)4)24-16-44(42-41-24)30(8-9-30)31(32,33)34/h5-7,10-11,14-16,28,40H,8-9,17H2,1-4H3,(H,37,38).

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

4-(2,2-dimethylpropylamino)-6-[[(1-methylindazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile has a molecular weight of 598.64 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropylamino)-6-[[(1-methylindazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 134196985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).