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

C20H11F4N3O2 — CID 58073834

IUPAC6-methyl-2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4cccnc4)c(F)c3F)[nH]c2c1
InChIInChI=1S/C20H11F4N3O2/c1-8-5-10(20(28)29)18-11(6-8)26-19(27-18)13-16(23)14(21)12(15(22)17(13)24)9-3-2-4-25-7-9/h2-7H,1H3,(H,26,27)(H,28,29)
InChIKeyGYUZUNLYAOOIMP-UHFFFAOYSA-N
MW401.32 g/mol
LogP4.85
Rot. Bonds3

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

6-methyl-2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid (PubChem CID 58073834) has the molecular formula C20H11F4N3O2 and a molecular weight of 401.32 g/mol. Its IUPAC name is 6-methyl-2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid
PubChem CID58073834
Molecular FormulaC20H11F4N3O2
Molecular Weight401.32 g/mol
Exact Mass401.08
IUPAC Name6-methyl-2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4cccnc4)c(F)c3F)[nH]c2c1
InChIInChI=1S/C20H11F4N3O2/c1-8-5-10(20(28)29)18-11(6-8)26-19(27-18)13-16(23)14(21)12(15(22)17(13)24)9-3-2-4-25-7-9/h2-7H,1H3,(H,26,27)(H,28,29)
InChIKeyGYUZUNLYAOOIMP-UHFFFAOYSA-N
XLogP4.85
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 54.85
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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-methyl-2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid (CID 58073834) is 6-methyl-2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid is Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4cccnc4)c(F)c3F)[nH]c2c1.
What is the InChIKey of 6-methyl-2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
The InChIKey is GYUZUNLYAOOIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F4N3O2/c1-8-5-10(20(28)29)18-11(6-8)26-19(27-18)13-16(23)14(21)12(15(22)17(13)24)9-3-2-4-25-7-9/h2-7H,1H3,(H,26,27)(H,28,29).
What are the key properties of 6-methyl-2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
6-methyl-2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 401.32 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2,3,5,6-tetrafluoro-4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 58073834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).