2-bromo-N-(2,6-difluorophenyl)pyridine-4-carboxamide;5-bromopyridine-3-carboxylic acid;2,6-difluoroaniline

C24H16Br2F4N4O3 — CID 158636604

IUPAC2-bromo-N-(2,6-difluorophenyl)pyridine-4-carboxamide;5-bromopyridine-3-carboxylic acid;2,6-difluoroaniline
SMILESNc1c(F)cccc1F.O=C(Nc1c(F)cccc1F)c1ccnc(Br)c1.O=C(O)c1cncc(Br)c1
InChIInChI=1S/C12H7BrF2N2O.C6H4BrNO2.C6H5F2N/c13-10-6-7(4-5-16-10)12(18)17-11-8(14)2-1-3-9(11)15;7-5-1-4(6(9)10)2-8-3-5;7-4-2-1-3-5(8)6(4)9/h1-6H,(H,17,18);1-3H,(H,9,10);1-3H,9H2
InChIKeyHZVQFIFKPVPIBX-UHFFFAOYSA-N
MW644.22 g/mol
LogP6.46
Rot. Bonds3

About 2-bromo-N-(2,6-difluorophenyl)pyridine-4-carboxamide;5-bromopyridine-3-carboxylic acid;2,6-difluoroaniline

2-bromo-N-(2,6-difluorophenyl)pyridine-4-carboxamide;5-bromopyridine-3-carboxylic acid;2,6-difluoroaniline (PubChem CID 158636604) has the molecular formula C24H16Br2F4N4O3 and a molecular weight of 644.22 g/mol. Its IUPAC name is 2-bromo-N-(2,6-difluorophenyl)pyridine-4-carboxamide;5-bromopyridine-3-carboxylic acid;2,6-difluoroaniline.

Molecular Properties

Compound Name2-bromo-N-(2,6-difluorophenyl)pyridine-4-carboxamide;5-bromopyridine-3-carboxylic acid;2,6-difluoroaniline
PubChem CID158636604
Molecular FormulaC24H16Br2F4N4O3
Molecular Weight644.22 g/mol
Exact Mass641.95
IUPAC Name2-bromo-N-(2,6-difluorophenyl)pyridine-4-carboxamide;5-bromopyridine-3-carboxylic acid;2,6-difluoroaniline
SMILESNc1c(F)cccc1F.O=C(Nc1c(F)cccc1F)c1ccnc(Br)c1.O=C(O)c1cncc(Br)c1
InChIInChI=1S/C12H7BrF2N2O.C6H4BrNO2.C6H5F2N/c13-10-6-7(4-5-16-10)12(18)17-11-8(14)2-1-3-9(11)15;7-5-1-4(6(9)10)2-8-3-5;7-4-2-1-3-5(8)6(4)9/h1-6H,(H,17,18);1-3H,(H,9,10);1-3H,9H2
InChIKeyHZVQFIFKPVPIBX-UHFFFAOYSA-N
XLogP6.46
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.22
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,6-difluorophenyl)pyridine-4-carboxamide;5-bromopyridine-3-carboxylic acid;2,6-difluoroaniline?
The IUPAC name of 2-bromo-N-(2,6-difluorophenyl)pyridine-4-carboxamide;5-bromopyridine-3-carboxylic acid;2,6-difluoroaniline (CID 158636604) is 2-bromo-N-(2,6-difluorophenyl)pyridine-4-carboxamide;5-bromopyridine-3-carboxylic acid;2,6-difluoroaniline.
What is the SMILES notation for 2-bromo-N-(2,6-difluorophenyl)pyridine-4-carboxamide;5-bromopyridine-3-carboxylic acid;2,6-difluoroaniline?
The canonical SMILES for 2-bromo-N-(2,6-difluorophenyl)pyridine-4-carboxamide;5-bromopyridine-3-carboxylic acid;2,6-difluoroaniline is Nc1c(F)cccc1F.O=C(Nc1c(F)cccc1F)c1ccnc(Br)c1.O=C(O)c1cncc(Br)c1.
What is the InChIKey of 2-bromo-N-(2,6-difluorophenyl)pyridine-4-carboxamide;5-bromopyridine-3-carboxylic acid;2,6-difluoroaniline?
The InChIKey is HZVQFIFKPVPIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF2N2O.C6H4BrNO2.C6H5F2N/c13-10-6-7(4-5-16-10)12(18)17-11-8(14)2-1-3-9(11)15;7-5-1-4(6(9)10)2-8-3-5;7-4-2-1-3-5(8)6(4)9/h1-6H,(H,17,18);1-3H,(H,9,10);1-3H,9H2.
What are the key properties of 2-bromo-N-(2,6-difluorophenyl)pyridine-4-carboxamide;5-bromopyridine-3-carboxylic acid;2,6-difluoroaniline?
2-bromo-N-(2,6-difluorophenyl)pyridine-4-carboxamide;5-bromopyridine-3-carboxylic acid;2,6-difluoroaniline has a molecular weight of 644.22 g/mol, XLogP of 6.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,6-difluorophenyl)pyridine-4-carboxamide;5-bromopyridine-3-carboxylic acid;2,6-difluoroaniline is sourced from PubChem (CID 158636604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).