6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile

C32H28ClF3N8 — CID 134196585

About 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile

6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile (PubChem CID 134196585) has the molecular formula C32H28ClF3N8 and a molecular weight of 617.08 g/mol. Its IUPAC name is 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
• PubChem CID: 134196585
• Molecular Formula: C32H28ClF3N8
• Molecular Weight: 617.08 g/mol
• Exact Mass: 616.21
• IUPAC Name: 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
• SMILES: CC(C)(CNc1c(C#N)cnc2c(Cl)cc(NC(c3cn(C45CC(C4)C5)nn3)c3cccc4ncccc34)cc12)C(F)(F)F
• InChI: InChI=1S/C32H28ClF3N8/c1-30(2,32(34,35)36)17-40-27-19(14-37)15-39-28-23(27)9-20(10-24(28)33)41-29(22-5-3-7-25-21(22)6-4-8-38-25)26-16-44(43-42-26)31-11-18(12-31)13-31/h3-10,15-16,18,29,41H,11-13,17H2,1-2H3,(H,39,40)
• InChIKey: AMUPLOOUMIMKAP-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.08
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?

The IUPAC name of 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile (CID 134196585) is 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile.

What is the SMILES notation for 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?

The canonical SMILES for 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile is CC(C)(CNc1c(C#N)cnc2c(Cl)cc(NC(c3cn(C45CC(C4)C5)nn3)c3cccc4ncccc34)cc12)C(F)(F)F.

What is the InChIKey of 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?

The InChIKey is AMUPLOOUMIMKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF3N8/c1-30(2,32(34,35)36)17-40-27-19(14-37)15-39-28-23(27)9-20(10-24(28)33)41-29(22-5-3-7-25-21(22)6-4-8-38-25)26-16-44(43-42-26)31-11-18(12-31)13-31/h3-10,15-16,18,29,41H,11-13,17H2,1-2H3,(H,39,40).

What are the key properties of 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?

6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile has a molecular weight of 617.08 g/mol, XLogP of 7.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).