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

C30H28F3N11 — CID 134196736

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

4-(2,2-dimethylpropylamino)-6-[[(3-methylbenzotriazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile (PubChem CID 134196736) has the molecular formula C30H28F3N11 and a molecular weight of 599.63 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-6-[[(3-methylbenzotriazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropylamino)-6-[[(3-methylbenzotriazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile
• PubChem CID: 134196736
• Molecular Formula: C30H28F3N11
• Molecular Weight: 599.63 g/mol
• Exact Mass: 599.25
• IUPAC Name: 4-(2,2-dimethylpropylamino)-6-[[(3-methylbenzotriazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile
• SMILES: Cn1nnc2cccc(C(Nc3cc(C#N)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C4(C(F)(F)F)CC4)nn3)c21
• InChI: InChI=1S/C30H28F3N11/c1-28(2,3)16-37-25-18(13-35)14-36-24-17(12-34)10-19(11-21(24)25)38-26(20-6-5-7-22-27(20)43(4)41-39-22)23-15-44(42-40-23)29(8-9-29)30(31,32)33/h5-7,10-11,14-15,26,38H,8-9,16H2,1-4H3,(H,36,37)
• InChIKey: MLVYXQFBGXVAAI-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 145.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-(2,2-dimethylpropylamino)-6-[[(3-methylbenzotriazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile (CID 134196736) is 4-(2,2-dimethylpropylamino)-6-[[(3-methylbenzotriazol-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-[[(3-methylbenzotriazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile?

The canonical SMILES for 4-(2,2-dimethylpropylamino)-6-[[(3-methylbenzotriazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile is Cn1nnc2cccc(C(Nc3cc(C#N)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C4(C(F)(F)F)CC4)nn3)c21.

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

The InChIKey is MLVYXQFBGXVAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N11/c1-28(2,3)16-37-25-18(13-35)14-36-24-17(12-34)10-19(11-21(24)25)38-26(20-6-5-7-22-27(20)43(4)41-39-22)23-15-44(42-40-23)29(8-9-29)30(31,32)33/h5-7,10-11,14-15,26,38H,8-9,16H2,1-4H3,(H,36,37).

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

4-(2,2-dimethylpropylamino)-6-[[(3-methylbenzotriazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile has a molecular weight of 599.63 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropylamino)-6-[[(3-methylbenzotriazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 134196736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).