8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile

C31H26ClF5N8 — CID 134196501

About 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile

8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile (PubChem CID 134196501) has the molecular formula C31H26ClF5N8 and a molecular weight of 641.05 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
• PubChem CID: 134196501
• Molecular Formula: C31H26ClF5N8
• Molecular Weight: 641.05 g/mol
• Exact Mass: 640.19
• IUPAC Name: 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
• SMILES: CC(C)(CNc1c(C#N)cnc2c(Cl)cc(N[C@H](c3cn(C4(C(F)F)CC4)nn3)c3cccc4ncccc34)cc12)C(F)(F)F
• InChI: InChI=1S/C31H26ClF5N8/c1-29(2,31(35,36)37)16-41-25-17(13-38)14-40-26-21(25)11-18(12-22(26)32)42-27(20-5-3-7-23-19(20)6-4-10-39-23)24-15-45(44-43-24)30(8-9-30)28(33)34/h3-7,10-12,14-15,27-28,42H,8-9,16H2,1-2H3,(H,40,41)/t27-/m0/s1
• InChIKey: GVIFVMOFXROKMB-MHZLTWQESA-N
• XLogP: 7.86
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.05
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile (CID 134196501) is 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile is CC(C)(CNc1c(C#N)cnc2c(Cl)cc(N[C@H](c3cn(C4(C(F)F)CC4)nn3)c3cccc4ncccc34)cc12)C(F)(F)F.

What is the InChIKey of 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?

The InChIKey is GVIFVMOFXROKMB-MHZLTWQESA-N. The full InChI is InChI=1S/C31H26ClF5N8/c1-29(2,31(35,36)37)16-41-25-17(13-38)14-40-26-21(25)11-18(12-22(26)32)42-27(20-5-3-7-23-19(20)6-4-10-39-23)24-15-45(44-43-24)30(8-9-30)28(33)34/h3-7,10-12,14-15,27-28,42H,8-9,16H2,1-2H3,(H,40,41)/t27-/m0/s1.

What are the key properties of 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?

8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile has a molecular weight of 641.05 g/mol, XLogP of 7.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).