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

C29H28ClF3N10 — CID 134197223

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

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(3-methylbenzotriazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134197223) has the molecular formula C29H28ClF3N10 and a molecular weight of 609.06 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(3-methylbenzotriazol-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-[[(3-methylbenzotriazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134197223
• Molecular Formula: C29H28ClF3N10
• Molecular Weight: 609.06 g/mol
• Exact Mass: 608.21
• IUPAC Name: 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(3-methylbenzotriazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: Cn1nnc2cccc(C(Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C4(C(F)(F)F)CC4)nn3)c21
• InChI: InChI=1S/C29H28ClF3N10/c1-27(2,3)15-36-23-16(12-34)13-35-24-19(23)10-17(11-20(24)30)37-25(18-6-5-7-21-26(18)42(4)40-38-21)22-14-43(41-39-22)28(8-9-28)29(31,32)33/h5-7,10-11,13-14,25,37H,8-9,15H2,1-4H3,(H,35,36)
• InChIKey: WYGUZCNLSZVVDA-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 122.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.06
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(3-methylbenzotriazol-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-[[(3-methylbenzotriazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (CID 134197223) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(3-methylbenzotriazol-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-[[(3-methylbenzotriazol-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-[[(3-methylbenzotriazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is Cn1nnc2cccc(C(Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C4(C(F)(F)F)CC4)nn3)c21.

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

The InChIKey is WYGUZCNLSZVVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N10/c1-27(2,3)15-36-23-16(12-34)13-35-24-19(23)10-17(11-20(24)30)37-25(18-6-5-7-21-26(18)42(4)40-38-21)22-14-43(41-39-22)28(8-9-28)29(31,32)33/h5-7,10-11,13-14,25,37H,8-9,15H2,1-4H3,(H,35,36).

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

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(3-methylbenzotriazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 609.06 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(3-methylbenzotriazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134197223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).