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

C26H22FN3O3 — CID 67899682

IUPAC2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]-6-fluorobenzoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(-c3cccc(F)c3C(=O)O)occ2c1
InChIInChI=1S/C26H22FN3O3/c1-4-21-29-23-14(2)10-15(3)28-25(23)30(21)12-16-8-9-18-17(11-16)13-33-24(18)19-6-5-7-20(27)22(19)26(31)32/h5-11,13H,4,12H2,1-3H3,(H,31,32)
InChIKeyXFUCKTDMZORMLC-UHFFFAOYSA-N
MW443.48 g/mol
LogP5.91
Rot. Bonds5

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

2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]-6-fluorobenzoic acid (PubChem CID 67899682) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]-6-fluorobenzoic acid
PubChem CID67899682
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC Name2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]-6-fluorobenzoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(-c3cccc(F)c3C(=O)O)occ2c1
InChIInChI=1S/C26H22FN3O3/c1-4-21-29-23-14(2)10-15(3)28-25(23)30(21)12-16-8-9-18-17(11-16)13-33-24(18)19-6-5-7-20(27)22(19)26(31)32/h5-11,13H,4,12H2,1-3H3,(H,31,32)
InChIKeyXFUCKTDMZORMLC-UHFFFAOYSA-N
XLogP5.91
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]-6-fluorobenzoic acid?
The IUPAC name of 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]-6-fluorobenzoic acid (CID 67899682) is 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]-6-fluorobenzoic acid?
The canonical SMILES for 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]-6-fluorobenzoic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(-c3cccc(F)c3C(=O)O)occ2c1.
What is the InChIKey of 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]-6-fluorobenzoic acid?
The InChIKey is XFUCKTDMZORMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-4-21-29-23-14(2)10-15(3)28-25(23)30(21)12-16-8-9-18-17(11-16)13-33-24(18)19-6-5-7-20(27)22(19)26(31)32/h5-11,13H,4,12H2,1-3H3,(H,31,32).
What are the key properties of 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]-6-fluorobenzoic acid?
2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]-6-fluorobenzoic acid has a molecular weight of 443.48 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]-6-fluorobenzoic acid is sourced from PubChem (CID 67899682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).