tert-butyl (2R,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-methylpiperidine-1-carboxylate

C22H27BrFN5O2S — CID 166466221

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

tert-butyl (2R,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-methylpiperidine-1-carboxylate (PubChem CID 166466221) has the molecular formula C22H27BrFN5O2S and a molecular weight of 524.46 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-methylpiperidine-1-carboxylate
• PubChem CID: 166466221
• Molecular Formula: C22H27BrFN5O2S
• Molecular Weight: 524.46 g/mol
• Exact Mass: 523.11
• IUPAC Name: tert-butyl (2R,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-methylpiperidine-1-carboxylate
• SMILES: CSc1nc2c(F)c(Br)c(C)cc2c2c1nnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)C1
• InChI: InChI=1S/C22H27BrFN5O2S/c1-11-9-14-17(16(24)15(11)23)25-20(32-6)18-19(14)29(27-26-18)13-7-8-28(12(2)10-13)21(30)31-22(3,4)5/h9,12-13H,7-8,10H2,1-6H3/t12-,13+/m1/s1
• InChIKey: BJQVGRSKWBXTIC-OLZOCXBDSA-N
• XLogP: 5.87
• TPSA: 73.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.46
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2R,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-methylpiperidine-1-carboxylate (CID 166466221) is tert-butyl (2R,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-methylpiperidine-1-carboxylate.

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

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

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

The InChIKey is BJQVGRSKWBXTIC-OLZOCXBDSA-N. The full InChI is InChI=1S/C22H27BrFN5O2S/c1-11-9-14-17(16(24)15(11)23)25-20(32-6)18-19(14)29(27-26-18)13-7-8-28(12(2)10-13)21(30)31-22(3,4)5/h9,12-13H,7-8,10H2,1-6H3/t12-,13+/m1/s1.

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

tert-butyl (2R,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-methylpiperidine-1-carboxylate has a molecular weight of 524.46 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 166466221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).