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

C21H20BrClFIN6O2 — CID 158343247

IUPACtert-butyl (2S,4S)-4-(7-bromo-4-chloro-6-fluoro-8-iodotriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2nnc3c(Cl)nc4c(F)c(Br)c(I)cc4c32)C[C@H]1CC#N
InChIInChI=1S/C21H20BrClFIN6O2/c1-21(2,3)33-20(32)30-7-5-11(8-10(30)4-6-26)31-18-12-9-13(25)14(22)15(24)16(12)27-19(23)17(18)28-29-31/h9-11H,4-5,7-8H2,1-3H3/t10-,11+/m1/s1
InChIKeyGRKJGTXHDJPEEJ-MNOVXSKESA-N
MW649.69 g/mol
LogP5.99
Rot. Bonds2

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

tert-butyl (2S,4S)-4-(7-bromo-4-chloro-6-fluoro-8-iodotriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 158343247) has the molecular formula C21H20BrClFIN6O2 and a molecular weight of 649.69 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(7-bromo-4-chloro-6-fluoro-8-iodotriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(7-bromo-4-chloro-6-fluoro-8-iodotriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
PubChem CID158343247
Molecular FormulaC21H20BrClFIN6O2
Molecular Weight649.69 g/mol
Exact Mass647.95
IUPAC Nametert-butyl (2S,4S)-4-(7-bromo-4-chloro-6-fluoro-8-iodotriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2nnc3c(Cl)nc4c(F)c(Br)c(I)cc4c32)C[C@H]1CC#N
InChIInChI=1S/C21H20BrClFIN6O2/c1-21(2,3)33-20(32)30-7-5-11(8-10(30)4-6-26)31-18-12-9-13(25)14(22)15(24)16(12)27-19(23)17(18)28-29-31/h9-11H,4-5,7-8H2,1-3H3/t10-,11+/m1/s1
InChIKeyGRKJGTXHDJPEEJ-MNOVXSKESA-N
XLogP5.99
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.69
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-4-chloro-6-fluoro-8-iodotriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(7-bromo-4-chloro-6-fluoro-8-iodotriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate (CID 158343247) is tert-butyl (2S,4S)-4-(7-bromo-4-chloro-6-fluoro-8-iodotriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-(7-bromo-4-chloro-6-fluoro-8-iodotriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(7-bromo-4-chloro-6-fluoro-8-iodotriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2nnc3c(Cl)nc4c(F)c(Br)c(I)cc4c32)C[C@H]1CC#N.
What is the InChIKey of tert-butyl (2S,4S)-4-(7-bromo-4-chloro-6-fluoro-8-iodotriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is GRKJGTXHDJPEEJ-MNOVXSKESA-N. The full InChI is InChI=1S/C21H20BrClFIN6O2/c1-21(2,3)33-20(32)30-7-5-11(8-10(30)4-6-26)31-18-12-9-13(25)14(22)15(24)16(12)27-19(23)17(18)28-29-31/h9-11H,4-5,7-8H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of tert-butyl (2S,4S)-4-(7-bromo-4-chloro-6-fluoro-8-iodotriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl (2S,4S)-4-(7-bromo-4-chloro-6-fluoro-8-iodotriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 649.69 g/mol, XLogP of 5.99, 2 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-4-chloro-6-fluoro-8-iodotriazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 158343247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).