8-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile

C29H26FN9 — CID 155314844

About 8-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile

8-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile (PubChem CID 155314844) has the molecular formula C29H26FN9 and a molecular weight of 519.59 g/mol. Its IUPAC name is 8-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 8-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile
• PubChem CID: 155314844
• Molecular Formula: C29H26FN9
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.23
• IUPAC Name: 8-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile
• SMILES: CC(C)(C)CNc1c(C#N)cnc2c(N[C@@H](c3ccc(F)cc3)c3cn(C4(C#N)CC4)nn3)cc(C#N)cc12
• InChI: InChI=1S/C29H26FN9/c1-28(2,3)17-35-25-20(13-32)14-34-27-22(25)10-18(12-31)11-23(27)36-26(19-4-6-21(30)7-5-19)24-15-39(38-37-24)29(16-33)8-9-29/h4-7,10-11,14-15,26,36H,8-9,17H2,1-3H3,(H,34,35)/t26-/m0/s1
• InChIKey: BQBITAZBDYMQEC-SANMLTNESA-N
• XLogP: 5.38
• TPSA: 139.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile?

The IUPAC name of 8-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile (CID 155314844) is 8-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile.

What is the SMILES notation for 8-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile?

The canonical SMILES for 8-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(N[C@@H](c3ccc(F)cc3)c3cn(C4(C#N)CC4)nn3)cc(C#N)cc12.

What is the InChIKey of 8-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile?

The InChIKey is BQBITAZBDYMQEC-SANMLTNESA-N. The full InChI is InChI=1S/C29H26FN9/c1-28(2,3)17-35-25-20(13-32)14-34-27-22(25)10-18(12-31)11-23(27)36-26(19-4-6-21(30)7-5-19)24-15-39(38-37-24)29(16-33)8-9-29/h4-7,10-11,14-15,26,36H,8-9,17H2,1-3H3,(H,34,35)/t26-/m0/s1.

What are the key properties of 8-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile?

8-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile has a molecular weight of 519.59 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,6-dicarbonitrile is sourced from PubChem (CID 155314844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).