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

C32H30ClFN8 — CID 134197211

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

6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 134197211) has the molecular formula C32H30ClFN8 and a molecular weight of 581.10 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-(2,2-dimethylpropylamino)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-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• PubChem CID: 134197211
• Molecular Formula: C32H30ClFN8
• Molecular Weight: 581.10 g/mol
• Exact Mass: 580.23
• IUPAC Name: 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• SMILES: CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(NC(c3cn(C45CC(C4)C5)nn3)c3ccc(F)c4ncccc34)cc12
• InChI: InChI=1S/C32H30ClFN8/c1-31(2,3)17-38-27-19(14-35)15-37-28-23(27)9-20(10-24(28)33)39-30(22-6-7-25(34)29-21(22)5-4-8-36-29)26-16-42(41-40-26)32-11-18(12-32)13-32/h4-10,15-16,18,30,39H,11-13,17H2,1-3H3,(H,37,38)
• InChIKey: CVWDMFJYWPOUSF-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.10
LogP ≤ 5	7.21
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-(2,2-dimethylpropylamino)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-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 134197211) is 6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)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-(2,2-dimethylpropylamino)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-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(NC(c3cn(C45CC(C4)C5)nn3)c3ccc(F)c4ncccc34)cc12.

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-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The InChIKey is CVWDMFJYWPOUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClFN8/c1-31(2,3)17-38-27-19(14-35)15-37-28-23(27)9-20(10-24(28)33)39-30(22-6-7-25(34)29-21(22)5-4-8-36-29)26-16-42(41-40-26)32-11-18(12-32)13-32/h4-10,15-16,18,30,39H,11-13,17H2,1-3H3,(H,37,38).

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-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

6-[[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 581.10 g/mol, XLogP of 7.21, 7 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-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134197211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).