4-(2,2-dimethylpropylamino)-6-[[5-(6-fluoro-2-methyl-3-pyridinyl)-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methylamino]-8-(3-hydroxy-3-methylbut-1-ynyl)quinoline-3-carbonitrile

C33H34F4N8O — CID 155759548

About 4-(2,2-dimethylpropylamino)-6-[[5-(6-fluoro-2-methyl-3-pyridinyl)-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methylamino]-8-(3-hydroxy-3-methylbut-1-ynyl)quinoline-3-carbonitrile

4-(2,2-dimethylpropylamino)-6-[[5-(6-fluoro-2-methyl-3-pyridinyl)-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methylamino]-8-(3-hydroxy-3-methylbut-1-ynyl)quinoline-3-carbonitrile (PubChem CID 155759548) has the molecular formula C33H34F4N8O and a molecular weight of 634.68 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-6-[[5-(6-fluoro-2-methyl-3-pyridinyl)-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methylamino]-8-(3-hydroxy-3-methylbut-1-ynyl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropylamino)-6-[[5-(6-fluoro-2-methyl-3-pyridinyl)-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methylamino]-8-(3-hydroxy-3-methylbut-1-ynyl)quinoline-3-carbonitrile
• PubChem CID: 155759548
• Molecular Formula: C33H34F4N8O
• Molecular Weight: 634.68 g/mol
• Exact Mass: 634.28
• IUPAC Name: 4-(2,2-dimethylpropylamino)-6-[[5-(6-fluoro-2-methyl-3-pyridinyl)-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methylamino]-8-(3-hydroxy-3-methylbut-1-ynyl)quinoline-3-carbonitrile
• SMILES: Cc1nc(F)ccc1-c1c(CNc2cc(C#CC(C)(C)O)c3ncc(C#N)c(NCC(C)(C)C)c3c2)nnn1C1(C(F)(F)F)CC1
• InChI: InChI=1S/C33H34F4N8O/c1-19-23(7-8-26(34)42-19)29-25(43-44-45(29)32(11-12-32)33(35,36)37)17-39-22-13-20(9-10-31(5,6)46)27-24(14-22)28(21(15-38)16-40-27)41-18-30(2,3)4/h7-8,13-14,16,39,46H,11-12,17-18H2,1-6H3,(H,40,41)
• InChIKey: BETJANIRMPRBQN-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 124.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylamino)-6-[[5-(6-fluoro-2-methyl-3-pyridinyl)-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methylamino]-8-(3-hydroxy-3-methylbut-1-ynyl)quinoline-3-carbonitrile?

The IUPAC name of 4-(2,2-dimethylpropylamino)-6-[[5-(6-fluoro-2-methyl-3-pyridinyl)-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methylamino]-8-(3-hydroxy-3-methylbut-1-ynyl)quinoline-3-carbonitrile (CID 155759548) is 4-(2,2-dimethylpropylamino)-6-[[5-(6-fluoro-2-methyl-3-pyridinyl)-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methylamino]-8-(3-hydroxy-3-methylbut-1-ynyl)quinoline-3-carbonitrile.

What is the SMILES notation for 4-(2,2-dimethylpropylamino)-6-[[5-(6-fluoro-2-methyl-3-pyridinyl)-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methylamino]-8-(3-hydroxy-3-methylbut-1-ynyl)quinoline-3-carbonitrile?

The canonical SMILES for 4-(2,2-dimethylpropylamino)-6-[[5-(6-fluoro-2-methyl-3-pyridinyl)-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methylamino]-8-(3-hydroxy-3-methylbut-1-ynyl)quinoline-3-carbonitrile is Cc1nc(F)ccc1-c1c(CNc2cc(C#CC(C)(C)O)c3ncc(C#N)c(NCC(C)(C)C)c3c2)nnn1C1(C(F)(F)F)CC1.

What is the InChIKey of 4-(2,2-dimethylpropylamino)-6-[[5-(6-fluoro-2-methyl-3-pyridinyl)-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methylamino]-8-(3-hydroxy-3-methylbut-1-ynyl)quinoline-3-carbonitrile?

The InChIKey is BETJANIRMPRBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4N8O/c1-19-23(7-8-26(34)42-19)29-25(43-44-45(29)32(11-12-32)33(35,36)37)17-39-22-13-20(9-10-31(5,6)46)27-24(14-22)28(21(15-38)16-40-27)41-18-30(2,3)4/h7-8,13-14,16,39,46H,11-12,17-18H2,1-6H3,(H,40,41).

What are the key properties of 4-(2,2-dimethylpropylamino)-6-[[5-(6-fluoro-2-methyl-3-pyridinyl)-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methylamino]-8-(3-hydroxy-3-methylbut-1-ynyl)quinoline-3-carbonitrile?

4-(2,2-dimethylpropylamino)-6-[[5-(6-fluoro-2-methyl-3-pyridinyl)-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methylamino]-8-(3-hydroxy-3-methylbut-1-ynyl)quinoline-3-carbonitrile has a molecular weight of 634.68 g/mol, XLogP of 6.45, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropylamino)-6-[[5-(6-fluoro-2-methyl-3-pyridinyl)-1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methylamino]-8-(3-hydroxy-3-methylbut-1-ynyl)quinoline-3-carbonitrile is sourced from PubChem (CID 155759548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).