2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C37H28FN3O5 — CID 177129224

IUPAC2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5cccc6c5oc5ccccc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C37H28FN3O5/c38-29-17-23(12-11-22(29)19-34-39-31-14-13-24(37(42)43)18-32(31)41(34)20-26-15-16-44-26)30-8-4-10-35(40-30)45-21-25-5-3-7-28-27-6-1-2-9-33(27)46-36(25)28/h1-14,17-18,26H,15-16,19-21H2,(H,42,43)/t26-/m0/s1
InChIKeyQVKMAPWJBFIRTB-SANMLTNESA-N
MW613.65 g/mol
LogP7.79
Rot. Bonds9

About 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 177129224) has the molecular formula C37H28FN3O5 and a molecular weight of 613.65 g/mol. Its IUPAC name is 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID177129224
Molecular FormulaC37H28FN3O5
Molecular Weight613.65 g/mol
Exact Mass613.20
IUPAC Name2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5cccc6c5oc5ccccc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C37H28FN3O5/c38-29-17-23(12-11-22(29)19-34-39-31-14-13-24(37(42)43)18-32(31)41(34)20-26-15-16-44-26)30-8-4-10-35(40-30)45-21-25-5-3-7-28-27-6-1-2-9-33(27)46-36(25)28/h1-14,17-18,26H,15-16,19-21H2,(H,42,43)/t26-/m0/s1
InChIKeyQVKMAPWJBFIRTB-SANMLTNESA-N
XLogP7.79
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.65
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 177129224) is 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5cccc6c5oc5ccccc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is QVKMAPWJBFIRTB-SANMLTNESA-N. The full InChI is InChI=1S/C37H28FN3O5/c38-29-17-23(12-11-22(29)19-34-39-31-14-13-24(37(42)43)18-32(31)41(34)20-26-15-16-44-26)30-8-4-10-35(40-30)45-21-25-5-3-7-28-27-6-1-2-9-33(27)46-36(25)28/h1-14,17-18,26H,15-16,19-21H2,(H,42,43)/t26-/m0/s1.
What are the key properties of 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 613.65 g/mol, XLogP of 7.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 177129224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).