6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile

C34H31F4N9O — CID 134196536

About 6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile

6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile (PubChem CID 134196536) has the molecular formula C34H31F4N9O and a molecular weight of 657.68 g/mol. Its IUPAC name is 6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
• PubChem CID: 134196536
• Molecular Formula: C34H31F4N9O
• Molecular Weight: 657.68 g/mol
• Exact Mass: 657.26
• IUPAC Name: 6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
• SMILES: CC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(N[C@H](c3cn(C4(C(F)F)CC4)nn3)c3cccc4c(=O)n(CC(F)F)ccc34)cc12
• InChI: InChI=1S/C34H31F4N9O/c1-33(2,3)18-42-29-20(14-40)15-41-28-19(13-39)11-21(12-25(28)29)43-30(26-16-47(45-44-26)34(8-9-34)32(37)38)23-5-4-6-24-22(23)7-10-46(31(24)48)17-27(35)36/h4-7,10-12,15-16,27,30,32,43H,8-9,17-18H2,1-3H3,(H,41,42)/t30-/m0/s1
• InChIKey: VVUVAWGEALEOTP-PMERELPUSA-N
• XLogP: 6.56
• TPSA: 137.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.68
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?

The IUPAC name of 6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile (CID 134196536) is 6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile.

What is the SMILES notation for 6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?

The canonical SMILES for 6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(N[C@H](c3cn(C4(C(F)F)CC4)nn3)c3cccc4c(=O)n(CC(F)F)ccc34)cc12.

What is the InChIKey of 6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?

The InChIKey is VVUVAWGEALEOTP-PMERELPUSA-N. The full InChI is InChI=1S/C34H31F4N9O/c1-33(2,3)18-42-29-20(14-40)15-41-28-19(13-39)11-21(12-25(28)29)43-30(26-16-47(45-44-26)34(8-9-34)32(37)38)23-5-4-6-24-22(23)7-10-46(31(24)48)17-27(35)36/h4-7,10-12,15-16,27,30,32,43H,8-9,17-18H2,1-3H3,(H,41,42)/t30-/m0/s1.

What are the key properties of 6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?

6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile has a molecular weight of 657.68 g/mol, XLogP of 6.56, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 134196536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).