[2-[3-bromo-5-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-tert-butylcarbamic acid

C29H29BrN4O3 — CID 67824689

IUPAC[2-[3-bromo-5-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-tert-butylcarbamic acid
SMILESCCc1nc2c(C)ccnc2n1Cc1ccc2oc(-c3ccccc3N(C(=O)O)C(C)(C)C)c(Br)c2c1
InChIInChI=1S/C29H29BrN4O3/c1-6-23-32-25-17(2)13-14-31-27(25)33(23)16-18-11-12-22-20(15-18)24(30)26(37-22)19-9-7-8-10-21(19)34(28(35)36)29(3,4)5/h7-15H,6,16H2,1-5H3,(H,35,36)
InChIKeyKIDYSLQFTVZQDT-UHFFFAOYSA-N
MW561.48 g/mol
LogP7.81
Rot. Bonds5

About [2-[3-bromo-5-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-tert-butylcarbamic acid

[2-[3-bromo-5-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-tert-butylcarbamic acid (PubChem CID 67824689) has the molecular formula C29H29BrN4O3 and a molecular weight of 561.48 g/mol. Its IUPAC name is [2-[3-bromo-5-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[2-[3-bromo-5-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-tert-butylcarbamic acid
PubChem CID67824689
Molecular FormulaC29H29BrN4O3
Molecular Weight561.48 g/mol
Exact Mass560.14
IUPAC Name[2-[3-bromo-5-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-tert-butylcarbamic acid
SMILESCCc1nc2c(C)ccnc2n1Cc1ccc2oc(-c3ccccc3N(C(=O)O)C(C)(C)C)c(Br)c2c1
InChIInChI=1S/C29H29BrN4O3/c1-6-23-32-25-17(2)13-14-31-27(25)33(23)16-18-11-12-22-20(15-18)24(30)26(37-22)19-9-7-8-10-21(19)34(28(35)36)29(3,4)5/h7-15H,6,16H2,1-5H3,(H,35,36)
InChIKeyKIDYSLQFTVZQDT-UHFFFAOYSA-N
XLogP7.81
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.48
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-Dihydro-benzofuran-5-yl)-2-[5-(3-methyl-3H-imidazol-4-yl)-pyridin-2-yl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11248201
Methyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2-ethylimidazo[4,5-b]pyridine-5-carboxylate
CID 19022756
6-[2-[[5-Methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 121269556
5-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942625
Methyl 2-(3-bromophenyl)-3-[(4-methoxy-2-methylphenyl)methyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 51359006
6-Bromo-2-(furan-2-yl)-3-[(2-methoxyphenyl)methyl]-8-methylimidazo[1,2-a]pyridine
CID 51359983
6-Bromo-2-(furan-2-yl)-3-[(2-methoxyphenyl)methyl]imidazo[1,2-a]pyridine
CID 51360619
Methyl 2-(3-bromophenyl)-3-[(2-methoxyphenyl)methyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 53299482
Methyl 9-[(2-methoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
CID 127026902
N-[2-[3-bromo-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 19022794
3-[[3-Bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxamide
CID 19022770
N-[2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 19022777

Frequently Asked Questions

What is the IUPAC name of [2-[3-bromo-5-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-tert-butylcarbamic acid?
The IUPAC name of [2-[3-bromo-5-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-tert-butylcarbamic acid (CID 67824689) is [2-[3-bromo-5-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-tert-butylcarbamic acid.
What is the SMILES notation for [2-[3-bromo-5-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-tert-butylcarbamic acid?
The canonical SMILES for [2-[3-bromo-5-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-tert-butylcarbamic acid is CCc1nc2c(C)ccnc2n1Cc1ccc2oc(-c3ccccc3N(C(=O)O)C(C)(C)C)c(Br)c2c1.
What is the InChIKey of [2-[3-bromo-5-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-tert-butylcarbamic acid?
The InChIKey is KIDYSLQFTVZQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN4O3/c1-6-23-32-25-17(2)13-14-31-27(25)33(23)16-18-11-12-22-20(15-18)24(30)26(37-22)19-9-7-8-10-21(19)34(28(35)36)29(3,4)5/h7-15H,6,16H2,1-5H3,(H,35,36).
What are the key properties of [2-[3-bromo-5-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-tert-butylcarbamic acid?
[2-[3-bromo-5-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-tert-butylcarbamic acid has a molecular weight of 561.48 g/mol, XLogP of 7.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-bromo-5-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-tert-butylcarbamic acid is sourced from PubChem (CID 67824689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).