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

C27H24FN3O3 — CID 19022812

IUPACmethyl 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)cc2c1
InChIInChI=1S/C27H24FN3O3/c1-5-23-30-25-15(2)11-16(3)29-26(25)31(23)14-17-9-10-21-18(12-17)13-22(34-21)19-7-6-8-20(28)24(19)27(32)33-4/h6-13H,5,14H2,1-4H3
InChIKeyANQHZHPFXGIPAG-UHFFFAOYSA-N
MW457.51 g/mol
LogP6.00
Rot. Bonds5

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

methyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate (PubChem CID 19022812) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is methyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate
PubChem CID19022812
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Namemethyl 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)cc2c1
InChIInChI=1S/C27H24FN3O3/c1-5-23-30-25-15(2)11-16(3)29-26(25)31(23)14-17-9-10-21-18(12-17)13-22(34-21)19-7-6-8-20(28)24(19)27(32)33-4/h6-13H,5,14H2,1-4H3
InChIKeyANQHZHPFXGIPAG-UHFFFAOYSA-N
XLogP6.00
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate?
The IUPAC name of methyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate (CID 19022812) is methyl 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 methyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate?
The canonical SMILES for methyl 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)cc2c1.
What is the InChIKey of methyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate?
The InChIKey is ANQHZHPFXGIPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-5-23-30-25-15(2)11-16(3)29-26(25)31(23)14-17-9-10-21-18(12-17)13-22(34-21)19-7-6-8-20(28)24(19)27(32)33-4/h6-13H,5,14H2,1-4H3.
What are the key properties of methyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate?
methyl 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 457.51 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 19022812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).