tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate

C24H25BrClFN4O2S — CID 168734489

About tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate

tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 168734489) has the molecular formula C24H25BrClFN4O2S and a molecular weight of 567.91 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-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-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
• PubChem CID: 168734489
• Molecular Formula: C24H25BrClFN4O2S
• Molecular Weight: 567.91 g/mol
• Exact Mass: 566.06
• IUPAC Name: tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
• SMILES: CSc1nc2c(F)c(Br)c(Cl)cc2c2c1ccn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C1
• InChI: InChI=1S/C24H25BrClFN4O2S/c1-24(2,3)33-23(32)31-9-6-14(11-13(31)5-8-28)30-10-7-15-21(30)16-12-17(26)18(25)19(27)20(16)29-22(15)34-4/h7,10,12-14H,5-6,9,11H2,1-4H3/t13-,14+/m1/s1
• InChIKey: JPEMYEJSETVTKV-KGLIPLIRSA-N
• XLogP: 7.32
• TPSA: 71.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.91
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-methylsulfanylpyrrolo[3,2-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-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate (CID 168734489) is tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-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-methylsulfanylpyrrolo[3,2-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-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate is CSc1nc2c(F)c(Br)c(Cl)cc2c2c1ccn2[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-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate?

The InChIKey is JPEMYEJSETVTKV-KGLIPLIRSA-N. The full InChI is InChI=1S/C24H25BrClFN4O2S/c1-24(2,3)33-23(32)31-9-6-14(11-13(31)5-8-28)30-10-7-15-21(30)16-12-17(26)18(25)19(27)20(16)29-22(15)34-4/h7,10,12-14H,5-6,9,11H2,1-4H3/t13-,14+/m1/s1.

What are the key properties of tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate?

tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 567.91 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 168734489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).