6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-bis(1-methylimidazol-2-yl)methyl]pyridine-2-carboxylic acid

C25H19F2N7O2 — CID 59399390

IUPAC6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-bis(1-methylimidazol-2-yl)methyl]pyridine-2-carboxylic acid
SMILESCn1ccnc1C(c1cccc(C(=O)O)n1)(c1cccc(-c2ccc(F)nc2F)n1)c1nccn1C
InChIInChI=1S/C25H19F2N7O2/c1-33-13-11-28-23(33)25(24-29-12-14-34(24)2,19-8-4-6-17(31-19)22(35)36)18-7-3-5-16(30-18)15-9-10-20(26)32-21(15)27/h3-14H,1-2H3,(H,35,36)
InChIKeyBHODPYHAAKYBNJ-UHFFFAOYSA-N
MW487.47 g/mol
LogP3.36
Rot. Bonds6

About 6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-bis(1-methylimidazol-2-yl)methyl]pyridine-2-carboxylic acid

6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-bis(1-methylimidazol-2-yl)methyl]pyridine-2-carboxylic acid (PubChem CID 59399390) has the molecular formula C25H19F2N7O2 and a molecular weight of 487.47 g/mol. Its IUPAC name is 6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-bis(1-methylimidazol-2-yl)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-bis(1-methylimidazol-2-yl)methyl]pyridine-2-carboxylic acid
PubChem CID59399390
Molecular FormulaC25H19F2N7O2
Molecular Weight487.47 g/mol
Exact Mass487.16
IUPAC Name6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-bis(1-methylimidazol-2-yl)methyl]pyridine-2-carboxylic acid
SMILESCn1ccnc1C(c1cccc(C(=O)O)n1)(c1cccc(-c2ccc(F)nc2F)n1)c1nccn1C
InChIInChI=1S/C25H19F2N7O2/c1-33-13-11-28-23(33)25(24-29-12-14-34(24)2,19-8-4-6-17(31-19)22(35)36)18-7-3-5-16(30-18)15-9-10-20(26)32-21(15)27/h3-14H,1-2H3,(H,35,36)
InChIKeyBHODPYHAAKYBNJ-UHFFFAOYSA-N
XLogP3.36
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-bis(1-methylimidazol-2-yl)methyl]pyridine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-Fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid
CID 118978640
3-(4-(2-(4-(2,2-dimethylbutyl)-1H-imidazol-2-yl)ethyl)phenyl)picolinic acid
CID 46885312
6-(4-(2-(4-(2,2-dimethylbutyl)-1H-imidazol-2-yl)ethyl)phenyl)picolinic acid
CID 46885313
4-[4-[4-(4-Fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]benzoic acid
CID 76310788
p38|A MAPK/CK1|A inhibitor-1
CID 76332540
3-[4-[4-(4-Fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]benzoate;2-hydroxyethyl(trimethyl)azanium
CID 76336158
US10087188, Example 29
CID 121455807
2-[4-[4-(4-Fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]benzoic acid;hydrochloride
CID 76336159
8-Methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
CID 44436492
6,8-Dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
CID 44436496
6-Cyclohexyl-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
CID 44436497
8-Methyl-6-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
CID 44436514

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-bis(1-methylimidazol-2-yl)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-bis(1-methylimidazol-2-yl)methyl]pyridine-2-carboxylic acid (CID 59399390) is 6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-bis(1-methylimidazol-2-yl)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-bis(1-methylimidazol-2-yl)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-bis(1-methylimidazol-2-yl)methyl]pyridine-2-carboxylic acid is Cn1ccnc1C(c1cccc(C(=O)O)n1)(c1cccc(-c2ccc(F)nc2F)n1)c1nccn1C.
What is the InChIKey of 6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-bis(1-methylimidazol-2-yl)methyl]pyridine-2-carboxylic acid?
The InChIKey is BHODPYHAAKYBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N7O2/c1-33-13-11-28-23(33)25(24-29-12-14-34(24)2,19-8-4-6-17(31-19)22(35)36)18-7-3-5-16(30-18)15-9-10-20(26)32-21(15)27/h3-14H,1-2H3,(H,35,36).
What are the key properties of 6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-bis(1-methylimidazol-2-yl)methyl]pyridine-2-carboxylic acid?
6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-bis(1-methylimidazol-2-yl)methyl]pyridine-2-carboxylic acid has a molecular weight of 487.47 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-bis(1-methylimidazol-2-yl)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59399390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).