tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate

C22H23BrClFN6O2S — CID 159263830

About tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate

tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 159263830) has the molecular formula C22H23BrClFN6O2S and a molecular weight of 569.89 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
• PubChem CID: 159263830
• Molecular Formula: C22H23BrClFN6O2S
• Molecular Weight: 569.89 g/mol
• Exact Mass: 568.05
• IUPAC Name: tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
• SMILES: CSc1nc2c(F)c(Br)c(Cl)cc2c2c1nnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C1
• InChI: InChI=1S/C22H23BrClFN6O2S/c1-22(2,3)33-21(32)30-8-6-12(9-11(30)5-7-26)31-19-13-10-14(24)15(23)16(25)17(13)27-20(34-4)18(19)28-29-31/h10-12H,5-6,8-9H2,1-4H3/t11-,12+/m1/s1
• InChIKey: KWVQAHLHCHMZAR-NEPJUHHUSA-N
• XLogP: 6.11
• TPSA: 96.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.89
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate (CID 159263830) is tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate is CSc1nc2c(F)c(Br)c(Cl)cc2c2c1nnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C1.

What is the InChIKey of tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate?

The InChIKey is KWVQAHLHCHMZAR-NEPJUHHUSA-N. The full InChI is InChI=1S/C22H23BrClFN6O2S/c1-22(2,3)33-21(32)30-8-6-12(9-11(30)5-7-26)31-19-13-10-14(24)15(23)16(25)17(13)27-20(34-4)18(19)28-29-31/h10-12H,5-6,8-9H2,1-4H3/t11-,12+/m1/s1.

What are the key properties of tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate?

tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 569.89 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 159263830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).