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

C22H23BrFIN6O2S — CID 161206797

IUPACtert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
SMILESCSc1nc2c(F)c(Br)c(I)cc2c2c1nnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C1
InChIInChI=1S/C22H23BrFIN6O2S/c1-22(2,3)33-21(32)30-8-6-12(9-11(30)5-7-26)31-19-13-10-14(25)15(23)16(24)17(13)27-20(34-4)18(19)28-29-31/h10-12H,5-6,8-9H2,1-4H3/t11-,12+/m1/s1
InChIKeyUVRYSZLUJPAXEG-NEPJUHHUSA-N
MW661.34 g/mol
LogP6.06
Rot. Bonds3

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

tert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 161206797) has the molecular formula C22H23BrFIN6O2S and a molecular weight of 661.34 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
PubChem CID161206797
Molecular FormulaC22H23BrFIN6O2S
Molecular Weight661.34 g/mol
Exact Mass659.98
IUPAC Nametert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
SMILESCSc1nc2c(F)c(Br)c(I)cc2c2c1nnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C1
InChIInChI=1S/C22H23BrFIN6O2S/c1-22(2,3)33-21(32)30-8-6-12(9-11(30)5-7-26)31-19-13-10-14(25)15(23)16(24)17(13)27-20(34-4)18(19)28-29-31/h10-12H,5-6,8-9H2,1-4H3/t11-,12+/m1/s1
InChIKeyUVRYSZLUJPAXEG-NEPJUHHUSA-N
XLogP6.06
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.34
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate (CID 161206797) is tert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-iodo-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-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate is CSc1nc2c(F)c(Br)c(I)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-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is UVRYSZLUJPAXEG-NEPJUHHUSA-N. The full InChI is InChI=1S/C22H23BrFIN6O2S/c1-22(2,3)33-21(32)30-8-6-12(9-11(30)5-7-26)31-19-13-10-14(25)15(23)16(24)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-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 661.34 g/mol, XLogP of 6.06, 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-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 161206797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).