2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid

C19H9F4N3O2 — CID 58073935

IUPAC2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4cccnc4)c(F)c3F)nc12
InChIInChI=1S/C19H9F4N3O2/c20-13-11(8-3-2-6-24-7-8)14(21)16(23)12(15(13)22)18-25-10-5-1-4-9(19(27)28)17(10)26-18/h1-7H,(H,25,26)(H,27,28)
InChIKeyPBGLVEJRGZAXFG-UHFFFAOYSA-N
MW387.29 g/mol
LogP4.55
Rot. Bonds3

About 2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid

2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid (PubChem CID 58073935) has the molecular formula C19H9F4N3O2 and a molecular weight of 387.29 g/mol. Its IUPAC name is 2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid
PubChem CID58073935
Molecular FormulaC19H9F4N3O2
Molecular Weight387.29 g/mol
Exact Mass387.06
IUPAC Name2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4cccnc4)c(F)c3F)nc12
InChIInChI=1S/C19H9F4N3O2/c20-13-11(8-3-2-6-24-7-8)14(21)16(23)12(15(13)22)18-25-10-5-1-4-9(19(27)28)17(10)26-18/h1-7H,(H,25,26)(H,27,28)
InChIKeyPBGLVEJRGZAXFG-UHFFFAOYSA-N
XLogP4.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-fluoro-3-pyridinyl)-1H-benzimidazole-4-carboxylic acid
CID 113452902
2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 67915177
2-pyrazin-2-yl-1H-benzimidazole-4-carboxylic acid
CID 63032968
2-(2-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 81477808
2-(3-methylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 63032812
6-methyl-2-(4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 46946985
2-(3-bromo-2-pyridinyl)-1H-benzimidazole-4-carboxylic acid
CID 107519628
3-methyl-2-pyridin-3-ylbenzoic acid
CID 46317094
2-(1H-pyrrol-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 66984814
2-(2-methylsulfanylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 79217954
2-(2-oxo-1H-pyridin-4-yl)-1H-benzimidazole-4-carboxylic acid
CID 114039773
N-[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-2-pyridin-3-yl-1H-benzimidazole-4-carboxamide
CID 174556565

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid (CID 58073935) is 2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid is O=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4cccnc4)c(F)c3F)nc12.
What is the InChIKey of 2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
The InChIKey is PBGLVEJRGZAXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F4N3O2/c20-13-11(8-3-2-6-24-7-8)14(21)16(23)12(15(13)22)18-25-10-5-1-4-9(19(27)28)17(10)26-18/h1-7H,(H,25,26)(H,27,28).
What are the key properties of 2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 387.29 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 58073935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).