2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carbonyl chloride;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid

C24H25ClF6N4O5 — CID 126596575

IUPAC2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carbonyl chloride;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid
SMILESCC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)Cl)c1.CC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1
InChIInChI=1S/C12H12ClF3N2O2.C12H13F3N2O3/c1-12(2,16)11(20)18-5-6-3-7(9(13)19)8(10(14)15)17-4-6;1-12(2,15)11(20)17-5-6-3-7(10(18)19)8(9(13)14)16-4-6/h3-4,10H,5H2,1-2H3,(H,18,20);3-4,9H,5H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyIZWLLPFOPRKLHH-UHFFFAOYSA-N
MW598.93 g/mol
LogP4.84
Rot. Bonds10

About 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carbonyl chloride;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid

2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carbonyl chloride;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid (PubChem CID 126596575) has the molecular formula C24H25ClF6N4O5 and a molecular weight of 598.93 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carbonyl chloride;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carbonyl chloride;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid
PubChem CID126596575
Molecular FormulaC24H25ClF6N4O5
Molecular Weight598.93 g/mol
Exact Mass598.14
IUPAC Name2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carbonyl chloride;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid
SMILESCC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)Cl)c1.CC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1
InChIInChI=1S/C12H12ClF3N2O2.C12H13F3N2O3/c1-12(2,16)11(20)18-5-6-3-7(9(13)19)8(10(14)15)17-4-6;1-12(2,15)11(20)17-5-6-3-7(10(18)19)8(9(13)14)16-4-6/h3-4,10H,5H2,1-2H3,(H,18,20);3-4,9H,5H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyIZWLLPFOPRKLHH-UHFFFAOYSA-N
XLogP4.84
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.93
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carbonyl chloride;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carbonyl chloride;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carbonyl chloride;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid (CID 126596575) is 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carbonyl chloride;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carbonyl chloride;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carbonyl chloride;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid is CC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)Cl)c1.CC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.
What is the InChIKey of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carbonyl chloride;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is IZWLLPFOPRKLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O2.C12H13F3N2O3/c1-12(2,16)11(20)18-5-6-3-7(9(13)19)8(10(14)15)17-4-6;1-12(2,15)11(20)17-5-6-3-7(10(18)19)8(9(13)14)16-4-6/h3-4,10H,5H2,1-2H3,(H,18,20);3-4,9H,5H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carbonyl chloride;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid?
2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carbonyl chloride;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 598.93 g/mol, XLogP of 4.84, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carbonyl chloride;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 126596575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).