2,5-difluoropyridine-4-carboxamide;2,6-difluoropyridine-4-carboxamide;ethane;2,3,6-trifluoropyridine-4-carboxamide

C22H23F7N6O3 — CID 155779031

IUPAC2,5-difluoropyridine-4-carboxamide;2,6-difluoropyridine-4-carboxamide;ethane;2,3,6-trifluoropyridine-4-carboxamide
SMILESCC.CC.NC(=O)c1cc(F)nc(F)c1.NC(=O)c1cc(F)nc(F)c1F.NC(=O)c1cc(F)ncc1F
InChIInChI=1S/C6H3F3N2O.2C6H4F2N2O.2C2H6/c7-3-1-2(6(10)12)4(8)5(9)11-3;7-4-2-10-5(8)1-3(4)6(9)11;7-4-1-3(6(9)11)2-5(8)10-4;2*1-2/h1H,(H2,10,12);2*1-2H,(H2,9,11);2*1-2H3
InChIKeyHTHKFRZXKAFHEP-UHFFFAOYSA-N
MW552.45 g/mol
LogP3.57
Rot. Bonds3

About 2,5-difluoropyridine-4-carboxamide;2,6-difluoropyridine-4-carboxamide;ethane;2,3,6-trifluoropyridine-4-carboxamide

2,5-difluoropyridine-4-carboxamide;2,6-difluoropyridine-4-carboxamide;ethane;2,3,6-trifluoropyridine-4-carboxamide (PubChem CID 155779031) has the molecular formula C22H23F7N6O3 and a molecular weight of 552.45 g/mol. Its IUPAC name is 2,5-difluoropyridine-4-carboxamide;2,6-difluoropyridine-4-carboxamide;ethane;2,3,6-trifluoropyridine-4-carboxamide.

Molecular Properties

Compound Name2,5-difluoropyridine-4-carboxamide;2,6-difluoropyridine-4-carboxamide;ethane;2,3,6-trifluoropyridine-4-carboxamide
PubChem CID155779031
Molecular FormulaC22H23F7N6O3
Molecular Weight552.45 g/mol
Exact Mass552.17
IUPAC Name2,5-difluoropyridine-4-carboxamide;2,6-difluoropyridine-4-carboxamide;ethane;2,3,6-trifluoropyridine-4-carboxamide
SMILESCC.CC.NC(=O)c1cc(F)nc(F)c1.NC(=O)c1cc(F)nc(F)c1F.NC(=O)c1cc(F)ncc1F
InChIInChI=1S/C6H3F3N2O.2C6H4F2N2O.2C2H6/c7-3-1-2(6(10)12)4(8)5(9)11-3;7-4-2-10-5(8)1-3(4)6(9)11;7-4-1-3(6(9)11)2-5(8)10-4;2*1-2/h1H,(H2,10,12);2*1-2H,(H2,9,11);2*1-2H3
InChIKeyHTHKFRZXKAFHEP-UHFFFAOYSA-N
XLogP3.57
TPSA167.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.45
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoropyridine-4-carboxamide;2,6-difluoropyridine-4-carboxamide;ethane;2,3,6-trifluoropyridine-4-carboxamide?
The IUPAC name of 2,5-difluoropyridine-4-carboxamide;2,6-difluoropyridine-4-carboxamide;ethane;2,3,6-trifluoropyridine-4-carboxamide (CID 155779031) is 2,5-difluoropyridine-4-carboxamide;2,6-difluoropyridine-4-carboxamide;ethane;2,3,6-trifluoropyridine-4-carboxamide.
What is the SMILES notation for 2,5-difluoropyridine-4-carboxamide;2,6-difluoropyridine-4-carboxamide;ethane;2,3,6-trifluoropyridine-4-carboxamide?
The canonical SMILES for 2,5-difluoropyridine-4-carboxamide;2,6-difluoropyridine-4-carboxamide;ethane;2,3,6-trifluoropyridine-4-carboxamide is CC.CC.NC(=O)c1cc(F)nc(F)c1.NC(=O)c1cc(F)nc(F)c1F.NC(=O)c1cc(F)ncc1F.
What is the InChIKey of 2,5-difluoropyridine-4-carboxamide;2,6-difluoropyridine-4-carboxamide;ethane;2,3,6-trifluoropyridine-4-carboxamide?
The InChIKey is HTHKFRZXKAFHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N2O.2C6H4F2N2O.2C2H6/c7-3-1-2(6(10)12)4(8)5(9)11-3;7-4-2-10-5(8)1-3(4)6(9)11;7-4-1-3(6(9)11)2-5(8)10-4;2*1-2/h1H,(H2,10,12);2*1-2H,(H2,9,11);2*1-2H3.
What are the key properties of 2,5-difluoropyridine-4-carboxamide;2,6-difluoropyridine-4-carboxamide;ethane;2,3,6-trifluoropyridine-4-carboxamide?
2,5-difluoropyridine-4-carboxamide;2,6-difluoropyridine-4-carboxamide;ethane;2,3,6-trifluoropyridine-4-carboxamide has a molecular weight of 552.45 g/mol, XLogP of 3.57, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoropyridine-4-carboxamide;2,6-difluoropyridine-4-carboxamide;ethane;2,3,6-trifluoropyridine-4-carboxamide is sourced from PubChem (CID 155779031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).