6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C35H33F5N8O — CID 158408226

About 6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 158408226) has the molecular formula C35H33F5N8O and a molecular weight of 676.69 g/mol. Its IUPAC name is 6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 158408226
• Molecular Formula: C35H33F5N8O
• Molecular Weight: 676.69 g/mol
• Exact Mass: 676.27
• IUPAC Name: 6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c(=O)n(CC(F)F)ccc34)cc2c1NCC(C)(C)C
• InChI: InChI=1S/C35H33F5N8O/c1-5-20-16-42-30-21(15-41)13-22(14-26(30)29(20)43-19-33(2,3)4)44-31(27-17-48(46-45-27)34(10-11-34)35(38,39)40)24-7-6-8-25-23(24)9-12-47(32(25)49)18-28(36)37/h1,6-9,12-14,16-17,28,31,44-46H,10-11,18-19H2,2-4H3,(H,42,43)/t31-/m0/s1
• InChIKey: DXJVYFYIXJSUMF-HKBQPEDESA-N
• XLogP: 6.54
• TPSA: 110.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.69
LogP ≤ 5	6.54
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 6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of 6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 158408226) is 6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

What is the SMILES notation for 6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

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

What is the InChIKey of 6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is DXJVYFYIXJSUMF-HKBQPEDESA-N. The full InChI is InChI=1S/C35H33F5N8O/c1-5-20-16-42-30-21(15-41)13-22(14-26(30)29(20)43-19-33(2,3)4)44-31(27-17-48(46-45-27)34(10-11-34)35(38,39)40)24-7-6-8-25-23(24)9-12-47(32(25)49)18-28(36)37/h1,6-9,12-14,16-17,28,31,44-46H,10-11,18-19H2,2-4H3,(H,42,43)/t31-/m0/s1.

What are the key properties of 6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 676.69 g/mol, XLogP of 6.54, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 158408226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).