3,4-bis[2-(2,4-difluorophenyl)-3-pyridinyl]pyridine-2-carboxylic acid

C28H15F4N3O2 — CID 90703679

IUPAC3,4-bis[2-(2,4-difluorophenyl)-3-pyridinyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2cccnc2-c2ccc(F)cc2F)c1-c1cccnc1-c1ccc(F)cc1F
InChIInChI=1S/C28H15F4N3O2/c29-15-5-7-19(22(31)13-15)25-18(3-1-10-33-25)17-9-12-35-27(28(36)37)24(17)21-4-2-11-34-26(21)20-8-6-16(30)14-23(20)32/h1-14H,(H,36,37)
InChIKeyBFEKPSNDNQELLE-UHFFFAOYSA-N
MW501.44 g/mol
LogP6.79
Rot. Bonds5

About 3,4-bis[2-(2,4-difluorophenyl)-3-pyridinyl]pyridine-2-carboxylic acid

3,4-bis[2-(2,4-difluorophenyl)-3-pyridinyl]pyridine-2-carboxylic acid (PubChem CID 90703679) has the molecular formula C28H15F4N3O2 and a molecular weight of 501.44 g/mol. Its IUPAC name is 3,4-bis[2-(2,4-difluorophenyl)-3-pyridinyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3,4-bis[2-(2,4-difluorophenyl)-3-pyridinyl]pyridine-2-carboxylic acid
PubChem CID90703679
Molecular FormulaC28H15F4N3O2
Molecular Weight501.44 g/mol
Exact Mass501.11
IUPAC Name3,4-bis[2-(2,4-difluorophenyl)-3-pyridinyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2cccnc2-c2ccc(F)cc2F)c1-c1cccnc1-c1ccc(F)cc1F
InChIInChI=1S/C28H15F4N3O2/c29-15-5-7-19(22(31)13-15)25-18(3-1-10-33-25)17-9-12-35-27(28(36)37)24(17)21-4-2-11-34-26(21)20-8-6-16(30)14-23(20)32/h1-14H,(H,36,37)
InChIKeyBFEKPSNDNQELLE-UHFFFAOYSA-N
XLogP6.79
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.44
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Cyclohexylpicolinic acid
CID 658651
2-Pyridinecarboxylic acid, 5-(phenylmethyl)-
CID 3042842
5-phenylpyridine-2-carboxylic Acid
CID 2762870
3-phenylpyridine-2-carboxylic Acid
CID 2762789
4-([2,2':6',2''-Terpyridin]-4'-yl)benzoic Acid
CID 15903886
6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 122178107
2-[4-(2-Fluorophenyl)phenyl]-3-methyl-6-(trifluoromethyl)-1,7-naphthyridine-4-carboxylic acid
CID 145968875
3-Methyl-2-(4-phenylphenyl)-6-(trifluoromethyl)-1,7-naphthyridine-4-carboxylic acid
CID 145969067
6-Fluoro-2-[4-(2-fluoro-3-pyridinyl)phenyl]-3-methylquinoline-4-carboxylic acid
CID 145989710
9-[(4-Fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
CID 122187136
2-[4-(2-Fluorophenyl)phenyl]-3-methyl-1,7-naphthyridine-4-carboxylic acid
CID 44285497
2,2':6',2''-Terpyridine-4'-carboxylic Acid
CID 2762749

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[2-(2,4-difluorophenyl)-3-pyridinyl]pyridine-2-carboxylic acid?
The IUPAC name of 3,4-bis[2-(2,4-difluorophenyl)-3-pyridinyl]pyridine-2-carboxylic acid (CID 90703679) is 3,4-bis[2-(2,4-difluorophenyl)-3-pyridinyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3,4-bis[2-(2,4-difluorophenyl)-3-pyridinyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3,4-bis[2-(2,4-difluorophenyl)-3-pyridinyl]pyridine-2-carboxylic acid is O=C(O)c1nccc(-c2cccnc2-c2ccc(F)cc2F)c1-c1cccnc1-c1ccc(F)cc1F.
What is the InChIKey of 3,4-bis[2-(2,4-difluorophenyl)-3-pyridinyl]pyridine-2-carboxylic acid?
The InChIKey is BFEKPSNDNQELLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15F4N3O2/c29-15-5-7-19(22(31)13-15)25-18(3-1-10-33-25)17-9-12-35-27(28(36)37)24(17)21-4-2-11-34-26(21)20-8-6-16(30)14-23(20)32/h1-14H,(H,36,37).
What are the key properties of 3,4-bis[2-(2,4-difluorophenyl)-3-pyridinyl]pyridine-2-carboxylic acid?
3,4-bis[2-(2,4-difluorophenyl)-3-pyridinyl]pyridine-2-carboxylic acid has a molecular weight of 501.44 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[2-(2,4-difluorophenyl)-3-pyridinyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 90703679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).