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

C23H24BrClFN5O2S — CID 156892382

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

tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 156892382) has the molecular formula C23H24BrClFN5O2S and a molecular weight of 568.90 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanylpyrazolo[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-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
• PubChem CID: 156892382
• Molecular Formula: C23H24BrClFN5O2S
• Molecular Weight: 568.90 g/mol
• Exact Mass: 567.05
• IUPAC Name: tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
• SMILES: CSc1nc2c(F)c(Br)c(Cl)cc2c2c1cnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C1
• InChI: InChI=1S/C23H24BrClFN5O2S/c1-23(2,3)33-22(32)30-8-6-13(9-12(30)5-7-27)31-20-14-10-16(25)17(24)18(26)19(14)29-21(34-4)15(20)11-28-31/h10-13H,5-6,8-9H2,1-4H3/t12-,13+/m1/s1
• InChIKey: BAMWHKVMLJGJEQ-OLZOCXBDSA-N
• XLogP: 6.72
• TPSA: 84.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.90
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-methylsulfanylpyrazolo[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-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate (CID 156892382) is tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanylpyrazolo[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-methylsulfanylpyrazolo[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-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate is CSc1nc2c(F)c(Br)c(Cl)cc2c2c1cnn2[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-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate?

The InChIKey is BAMWHKVMLJGJEQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C23H24BrClFN5O2S/c1-23(2,3)33-22(32)30-8-6-13(9-12(30)5-7-27)31-20-14-10-16(25)17(24)18(26)19(14)29-21(34-4)15(20)11-28-31/h10-13H,5-6,8-9H2,1-4H3/t12-,13+/m1/s1.

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

tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 568.90 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 156892382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).