4-(3-bromo-5-carboxy-4-pyridinyl)-5-(4-fluorophenyl)pyridine-3-carboxylic acid

C18H10BrFN2O4 — CID 90831303

IUPAC4-(3-bromo-5-carboxy-4-pyridinyl)-5-(4-fluorophenyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(Br)c1-c1c(C(=O)O)cncc1-c1ccc(F)cc1
InChIInChI=1S/C18H10BrFN2O4/c19-14-8-22-7-13(18(25)26)16(14)15-11(5-21-6-12(15)17(23)24)9-1-3-10(20)4-2-9/h1-8H,(H,23,24)(H,25,26)
InChIKeyYUBFMHOCLQQNFS-UHFFFAOYSA-N
MW417.19 g/mol
LogP4.11
Rot. Bonds4

About 4-(3-bromo-5-carboxy-4-pyridinyl)-5-(4-fluorophenyl)pyridine-3-carboxylic acid

4-(3-bromo-5-carboxy-4-pyridinyl)-5-(4-fluorophenyl)pyridine-3-carboxylic acid (PubChem CID 90831303) has the molecular formula C18H10BrFN2O4 and a molecular weight of 417.19 g/mol. Its IUPAC name is 4-(3-bromo-5-carboxy-4-pyridinyl)-5-(4-fluorophenyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromo-5-carboxy-4-pyridinyl)-5-(4-fluorophenyl)pyridine-3-carboxylic acid
PubChem CID90831303
Molecular FormulaC18H10BrFN2O4
Molecular Weight417.19 g/mol
Exact Mass415.98
IUPAC Name4-(3-bromo-5-carboxy-4-pyridinyl)-5-(4-fluorophenyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(Br)c1-c1c(C(=O)O)cncc1-c1ccc(F)cc1
InChIInChI=1S/C18H10BrFN2O4/c19-14-8-22-7-13(18(25)26)16(14)15-11(5-21-6-12(15)17(23)24)9-1-3-10(20)4-2-9/h1-8H,(H,23,24)(H,25,26)
InChIKeyYUBFMHOCLQQNFS-UHFFFAOYSA-N
XLogP4.11
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.19
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-Phenylpyridine-3-carboxylic acid
CID 346160
3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
4-Phenylnicotinic acid
CID 2762933
3-Pyridinecarboxylic acid, 5-cyclohexyl-
CID 155788
Emd-50929
CID 11378949
5-(4-Carbamoylphenyl)pyridine-3-carboxylic acid
CID 155537215
(3,4'-Bipyridine)-5-carboxylic acid
CID 15037692
5-(2-Fluorophenyl)pyridine-3-carboxylic acid
CID 20100007
5-(3-Methylphenyl)pyridine-3-carboxylic acid
CID 24729785
5-[(2-Fluorophenyl)methyl]pyridine-3-carboxylic acid
CID 110082210
5-[(4-Fluorophenyl)methyl]pyridine-3-carboxylic acid
CID 110082211
5-(3-Fluoro-benzyl)-nicotinic acid
CID 110082212

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-carboxy-4-pyridinyl)-5-(4-fluorophenyl)pyridine-3-carboxylic acid?
The IUPAC name of 4-(3-bromo-5-carboxy-4-pyridinyl)-5-(4-fluorophenyl)pyridine-3-carboxylic acid (CID 90831303) is 4-(3-bromo-5-carboxy-4-pyridinyl)-5-(4-fluorophenyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-bromo-5-carboxy-4-pyridinyl)-5-(4-fluorophenyl)pyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-bromo-5-carboxy-4-pyridinyl)-5-(4-fluorophenyl)pyridine-3-carboxylic acid is O=C(O)c1cncc(Br)c1-c1c(C(=O)O)cncc1-c1ccc(F)cc1.
What is the InChIKey of 4-(3-bromo-5-carboxy-4-pyridinyl)-5-(4-fluorophenyl)pyridine-3-carboxylic acid?
The InChIKey is YUBFMHOCLQQNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrFN2O4/c19-14-8-22-7-13(18(25)26)16(14)15-11(5-21-6-12(15)17(23)24)9-1-3-10(20)4-2-9/h1-8H,(H,23,24)(H,25,26).
What are the key properties of 4-(3-bromo-5-carboxy-4-pyridinyl)-5-(4-fluorophenyl)pyridine-3-carboxylic acid?
4-(3-bromo-5-carboxy-4-pyridinyl)-5-(4-fluorophenyl)pyridine-3-carboxylic acid has a molecular weight of 417.19 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-carboxy-4-pyridinyl)-5-(4-fluorophenyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 90831303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).