tert-butyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate

C30H30FN3O3 — CID 19022789

IUPACtert-butyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2oc(-c3cccc(F)c3C(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C30H30FN3O3/c1-7-25-33-27-17(2)13-18(3)32-28(27)34(25)16-19-11-12-23-20(14-19)15-24(36-23)21-9-8-10-22(31)26(21)29(35)37-30(4,5)6/h8-15H,7,16H2,1-6H3
InChIKeyZGICHJSZEAHRGM-UHFFFAOYSA-N
MW499.59 g/mol
LogP7.17
Rot. Bonds5

About tert-butyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate

tert-butyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate (PubChem CID 19022789) has the molecular formula C30H30FN3O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is tert-butyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate
PubChem CID19022789
Molecular FormulaC30H30FN3O3
Molecular Weight499.59 g/mol
Exact Mass499.23
IUPAC Nametert-butyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2oc(-c3cccc(F)c3C(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C30H30FN3O3/c1-7-25-33-27-17(2)13-18(3)32-28(27)34(25)16-19-11-12-23-20(14-19)15-24(36-23)21-9-8-10-22(31)26(21)29(35)37-30(4,5)6/h8-15H,7,16H2,1-6H3
InChIKeyZGICHJSZEAHRGM-UHFFFAOYSA-N
XLogP7.17
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate with MolForge

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Related Compounds

2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]-6-fluorobenzoic acid
CID 67899682
2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzoxazol-2-yl]benzoic acid
CID 139633212
2-[3-chloro-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid
CID 19022750
2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]benzoic acid
CID 67824757
methyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-fluoroprop-2-enoate
CID 69005640
2-(2-carboxyphenyl)-6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinoline-4-carboxylic acid
CID 22370563
2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoic acid
CID 139633235
sodium;2-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoic acid;hydride
CID 173217045
4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylaniline
CID 19385717
[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-[3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]methanol
CID 69433860
5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylbenzenesulfonamide
CID 54442569
1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-oxoindene-2-carboxylic acid
CID 11975311

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate?
The IUPAC name of tert-butyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate (CID 19022789) is tert-butyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate.
What is the SMILES notation for tert-butyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate?
The canonical SMILES for tert-butyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate is CCc1nc2c(C)cc(C)nc2n1Cc1ccc2oc(-c3cccc(F)c3C(=O)OC(C)(C)C)cc2c1.
What is the InChIKey of tert-butyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate?
The InChIKey is ZGICHJSZEAHRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O3/c1-7-25-33-27-17(2)13-18(3)32-28(27)34(25)16-19-11-12-23-20(14-19)15-24(36-23)21-9-8-10-22(31)26(21)29(35)37-30(4,5)6/h8-15H,7,16H2,1-6H3.
What are the key properties of tert-butyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate?
tert-butyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate has a molecular weight of 499.59 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate is sourced from PubChem (CID 19022789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).