6-[[3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)benzoyl]amino]pyridine-3-carboxylic acid

C25H22F2N2O5 — CID 67306223

IUPAC6-[[3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)benzoyl]amino]pyridine-3-carboxylic acid
SMILESCOCCCOc1cc(/C=C/c2c(F)cccc2F)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIInChI=1S/C25H22F2N2O5/c1-33-10-3-11-34-19-13-16(6-8-20-21(26)4-2-5-22(20)27)12-18(14-19)24(30)29-23-9-7-17(15-28-23)25(31)32/h2,4-9,12-15H,3,10-11H2,1H3,(H,31,32)(H,28,29,30)/b8-6+
InChIKeyHVPDIAMGVMCJKQ-SOFGYWHQSA-N
MW468.46 g/mol
LogP4.90
Rot. Bonds10

About 6-[[3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)benzoyl]amino]pyridine-3-carboxylic acid

6-[[3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)benzoyl]amino]pyridine-3-carboxylic acid (PubChem CID 67306223) has the molecular formula C25H22F2N2O5 and a molecular weight of 468.46 g/mol. Its IUPAC name is 6-[[3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)benzoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)benzoyl]amino]pyridine-3-carboxylic acid
PubChem CID67306223
Molecular FormulaC25H22F2N2O5
Molecular Weight468.46 g/mol
Exact Mass468.15
IUPAC Name6-[[3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)benzoyl]amino]pyridine-3-carboxylic acid
SMILESCOCCCOc1cc(/C=C/c2c(F)cccc2F)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIInChI=1S/C25H22F2N2O5/c1-33-10-3-11-34-19-13-16(6-8-20-21(26)4-2-5-22(20)27)12-18(14-19)24(30)29-23-9-7-17(15-28-23)25(31)32/h2,4-9,12-15H,3,10-11H2,1H3,(H,31,32)(H,28,29,30)/b8-6+
InChIKeyHVPDIAMGVMCJKQ-SOFGYWHQSA-N
XLogP4.90
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)benzoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)benzoyl]amino]pyridine-3-carboxylic acid (CID 67306223) is 6-[[3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)benzoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)benzoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)benzoyl]amino]pyridine-3-carboxylic acid is COCCCOc1cc(/C=C/c2c(F)cccc2F)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1.
What is the InChIKey of 6-[[3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)benzoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is HVPDIAMGVMCJKQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H22F2N2O5/c1-33-10-3-11-34-19-13-16(6-8-20-21(26)4-2-5-22(20)27)12-18(14-19)24(30)29-23-9-7-17(15-28-23)25(31)32/h2,4-9,12-15H,3,10-11H2,1H3,(H,31,32)(H,28,29,30)/b8-6+.
What are the key properties of 6-[[3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)benzoyl]amino]pyridine-3-carboxylic acid?
6-[[3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)benzoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 468.46 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)benzoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 67306223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).