tert-butyl (2S,4S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidine-1-carboxylate

C16H21BrN4O2 — CID 67398387

IUPACtert-butyl (2S,4S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@@H](c2nc3ncc(Br)cc3[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H21BrN4O2/c1-9-5-12(21(8-9)15(22)23-16(2,3)4)14-19-11-6-10(17)7-18-13(11)20-14/h6-7,9,12H,5,8H2,1-4H3,(H,18,19,20)/t9-,12-/m0/s1
InChIKeyKPOPLGZYNAMETB-CABZTGNLSA-N
MW381.27 g/mol
LogP4.04
Rot. Bonds1

About tert-butyl (2S,4S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidine-1-carboxylate (PubChem CID 67398387) has the molecular formula C16H21BrN4O2 and a molecular weight of 381.27 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidine-1-carboxylate
PubChem CID67398387
Molecular FormulaC16H21BrN4O2
Molecular Weight381.27 g/mol
Exact Mass380.08
IUPAC Nametert-butyl (2S,4S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@@H](c2nc3ncc(Br)cc3[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H21BrN4O2/c1-9-5-12(21(8-9)15(22)23-16(2,3)4)14-19-11-6-10(17)7-18-13(11)20-14/h6-7,9,12H,5,8H2,1-4H3,(H,18,19,20)/t9-,12-/m0/s1
InChIKeyKPOPLGZYNAMETB-CABZTGNLSA-N
XLogP4.04
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 95387216
(2S,4S)-4-methyl-2-[5-[4-[4-[2-[(2R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 67397336
tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate
CID 67682758
[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
CID 123697008
tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 67384224
tert-butyl (3R)-3-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carboxylate
CID 95387218
tert-butyl (2S,4S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate
CID 67209063
tert-butyl (2R,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 90299549
tert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate
CID 76804833
tert-butyl (2S,4S)-4-methyl-2-[7-(2-trimethylsilylethynyl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 58384738
tert-butyl 2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 123823421
tert-butyl (2S,5S)-2-methyl-5-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 89491578

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidine-1-carboxylate (CID 67398387) is tert-butyl (2S,4S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidine-1-carboxylate is C[C@H]1C[C@@H](c2nc3ncc(Br)cc3[nH]2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidine-1-carboxylate?
The InChIKey is KPOPLGZYNAMETB-CABZTGNLSA-N. The full InChI is InChI=1S/C16H21BrN4O2/c1-9-5-12(21(8-9)15(22)23-16(2,3)4)14-19-11-6-10(17)7-18-13(11)20-14/h6-7,9,12H,5,8H2,1-4H3,(H,18,19,20)/t9-,12-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidine-1-carboxylate has a molecular weight of 381.27 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67398387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).