tert-butyl N-[[2-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate

C26H30BrN7O2 — CID 176815794

IUPACtert-butyl N-[[2-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc2nc(Cn3cc(-c4cncc(Br)c4)nn3)cn2c1)CC1CCC1
InChIInChI=1S/C26H30BrN7O2/c1-26(2,3)36-25(35)33(12-18-5-4-6-18)14-19-7-8-24-29-22(15-32(24)13-19)16-34-17-23(30-31-34)20-9-21(27)11-28-10-20/h7-11,13,15,17-18H,4-6,12,14,16H2,1-3H3
InChIKeyZNLJSUWYSPZFBY-UHFFFAOYSA-N
MW552.48 g/mol
LogP5.34
Rot. Bonds7

About tert-butyl N-[[2-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate

tert-butyl N-[[2-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate (PubChem CID 176815794) has the molecular formula C26H30BrN7O2 and a molecular weight of 552.48 g/mol. Its IUPAC name is tert-butyl N-[[2-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate
PubChem CID176815794
Molecular FormulaC26H30BrN7O2
Molecular Weight552.48 g/mol
Exact Mass551.16
IUPAC Nametert-butyl N-[[2-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc2nc(Cn3cc(-c4cncc(Br)c4)nn3)cn2c1)CC1CCC1
InChIInChI=1S/C26H30BrN7O2/c1-26(2,3)36-25(35)33(12-18-5-4-6-18)14-19-7-8-24-29-22(15-32(24)13-19)16-34-17-23(30-31-34)20-9-21(27)11-28-10-20/h7-11,13,15,17-18H,4-6,12,14,16H2,1-3H3
InChIKeyZNLJSUWYSPZFBY-UHFFFAOYSA-N
XLogP5.34
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.48
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-(cyclobutylmethyl)-N-[[2-[(4-pyridin-3-yltriazol-1-yl)methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate
CID 171084209
tert-butyl N-(cyclobutylmethyl)-N-[[2-[[4-[5-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate
CID 176815710
tert-butyl N-[[2-(chloromethyl)imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate
CID 155167927
4-[1-[[6-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-1-(oxan-2-yl)indazole-6-sulfinic acid
CID 155191170
tert-butyl N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]carbamate
CID 176815719
tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-pyrrol-1-yl-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate
CID 171084382
tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-nitro-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate
CID 171084369
tert-butyl N-[[2-(1-aminoethyl)imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate
CID 176815649
tert-butyl N-(cyclobutylmethyl)-N-[[2-[(6-methoxy-1-oxo-2,7-naphthyridin-2-yl)methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate
CID 174344899
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(cyclopropylmethyl)carbamate
CID 146676934
1-cyclobutyl-N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanamine
CID 171084244
tert-butyl N-(cyclobutylmethyl)-N-[[2-[1-(5-pyrrolidin-1-yl-3-pyridinyl)butan-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate
CID 176815698

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate?
The IUPAC name of tert-butyl N-[[2-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate (CID 176815794) is tert-butyl N-[[2-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[2-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[[2-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate is CC(C)(C)OC(=O)N(Cc1ccc2nc(Cn3cc(-c4cncc(Br)c4)nn3)cn2c1)CC1CCC1.
What is the InChIKey of tert-butyl N-[[2-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate?
The InChIKey is ZNLJSUWYSPZFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN7O2/c1-26(2,3)36-25(35)33(12-18-5-4-6-18)14-19-7-8-24-29-22(15-32(24)13-19)16-34-17-23(30-31-34)20-9-21(27)11-28-10-20/h7-11,13,15,17-18H,4-6,12,14,16H2,1-3H3.
What are the key properties of tert-butyl N-[[2-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate?
tert-butyl N-[[2-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate has a molecular weight of 552.48 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate is sourced from PubChem (CID 176815794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).