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

C32H27ClF4N8 — CID 134196951

About 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]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]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile (PubChem CID 134196951) has the molecular formula C32H27ClF4N8 and a molecular weight of 635.07 g/mol. Its IUPAC name is 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]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]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
• PubChem CID: 134196951
• Molecular Formula: C32H27ClF4N8
• Molecular Weight: 635.07 g/mol
• Exact Mass: 634.20
• IUPAC Name: 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]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)c3ccc(F)c4ncccc34)cc12)C(F)(F)F
• InChI: InChI=1S/C32H27ClF4N8/c1-30(2,32(35,36)37)16-41-26-18(13-38)14-40-27-22(26)8-19(9-23(27)33)42-29(21-5-6-24(34)28-20(21)4-3-7-39-28)25-15-45(44-43-25)31-10-17(11-31)12-31/h3-9,14-15,17,29,42H,10-12,16H2,1-2H3,(H,40,41)
• InChIKey: SHRUNOOLMPNPKW-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.07
LogP ≤ 5	7.75
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]-(8-fluoroquinolin-5-yl)methyl]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]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile (CID 134196951) is 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]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]-(8-fluoroquinolin-5-yl)methyl]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]-(8-fluoroquinolin-5-yl)methyl]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)c3ccc(F)c4ncccc34)cc12)C(F)(F)F.

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

The InChIKey is SHRUNOOLMPNPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClF4N8/c1-30(2,32(35,36)37)16-41-26-18(13-38)14-40-27-22(26)8-19(9-23(27)33)42-29(21-5-6-24(34)28-20(21)4-3-7-39-28)25-15-45(44-43-25)31-10-17(11-31)12-31/h3-9,14-15,17,29,42H,10-12,16H2,1-2H3,(H,40,41).

What are the key properties of 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]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]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile has a molecular weight of 635.07 g/mol, XLogP of 7.75, 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]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).