3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile

C34H33F3N8O — CID 159034625

About 3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile

3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile (PubChem CID 159034625) has the molecular formula C34H33F3N8O and a molecular weight of 626.69 g/mol. Its IUPAC name is 3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile
• PubChem CID: 159034625
• Molecular Formula: C34H33F3N8O
• Molecular Weight: 626.69 g/mol
• Exact Mass: 626.27
• IUPAC Name: 3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C(F)(F)F
• InChI: InChI=1S/C34H33F3N8O/c1-6-20-17-39-29-21(16-38)14-22(15-26(29)28(20)40-19-32(2,3)34(35,36)37)41-30(27-18-45(43-42-27)33(4)11-12-33)24-8-7-9-25-23(24)10-13-44(5)31(25)46/h1,7-10,13-15,17-18,30,41-43H,11-12,19H2,2-5H3,(H,39,40)/t30-/m0/s1
• InChIKey: KEFSVMGQJGLURZ-PMERELPUSA-N
• XLogP: 5.81
• TPSA: 110.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.69
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The IUPAC name of 3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile (CID 159034625) is 3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile.

What is the SMILES notation for 3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The canonical SMILES for 3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C(F)(F)F.

What is the InChIKey of 3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The InChIKey is KEFSVMGQJGLURZ-PMERELPUSA-N. The full InChI is InChI=1S/C34H33F3N8O/c1-6-20-17-39-29-21(16-38)14-22(15-26(29)28(20)40-19-32(2,3)34(35,36)37)41-30(27-18-45(43-42-27)33(4)11-12-33)24-8-7-9-25-23(24)10-13-44(5)31(25)46/h1,7-10,13-15,17-18,30,41-43H,11-12,19H2,2-5H3,(H,39,40)/t30-/m0/s1.

What are the key properties of 3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile has a molecular weight of 626.69 g/mol, XLogP of 5.81, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile is sourced from PubChem (CID 159034625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).