3-bromo-N-[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide

C13H10BrFN4O2 — CID 107525444

IUPAC3-bromo-N-[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide
SMILESN/C(=N/O)c1ccc(NC(=O)c2ncccc2Br)c(F)c1
InChIInChI=1S/C13H10BrFN4O2/c14-8-2-1-5-17-11(8)13(20)18-10-4-3-7(6-9(10)15)12(16)19-21/h1-6,21H,(H2,16,19)(H,18,20)
InChIKeyFGOUDUPGSUNZSH-UHFFFAOYSA-N
MW353.15 g/mol
LogP2.33
Rot. Bonds3

About 3-bromo-N-[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide

3-bromo-N-[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide (PubChem CID 107525444) has the molecular formula C13H10BrFN4O2 and a molecular weight of 353.15 g/mol. Its IUPAC name is 3-bromo-N-[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide
PubChem CID107525444
Molecular FormulaC13H10BrFN4O2
Molecular Weight353.15 g/mol
Exact Mass352.00
IUPAC Name3-bromo-N-[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide
SMILESN/C(=N/O)c1ccc(NC(=O)c2ncccc2Br)c(F)c1
InChIInChI=1S/C13H10BrFN4O2/c14-8-2-1-5-17-11(8)13(20)18-10-4-3-7(6-9(10)15)12(16)19-21/h1-6,21H,(H2,16,19)(H,18,20)
InChIKeyFGOUDUPGSUNZSH-UHFFFAOYSA-N
XLogP2.33
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.15
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[5-chloro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide
CID 107525430
3-fluoro-4-[(3-hydroxypyridine-2-carbonyl)amino]benzoic acid
CID 63189731
N-(2,4-difluorophenyl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43156113
N-(4-amino-2-chlorophenyl)-3-bromopyridine-2-carboxamide
CID 107516836
N-(2-bromo-4-fluorophenyl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43333248
N-(4-amino-2,5-dimethylphenyl)-3-bromopyridine-2-carboxamide
CID 107516937
N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(N'-hydroxycarbamimidoyl)benzamide
CID 73460727
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpyridine-2-carboxamide
CID 107800735
3-chloro-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide
CID 103405046
N-(2-bromo-5-fluorophenyl)-3-[(E)-N'-hydroxycarbamimidoyl]benzamide
CID 107637415
3-bromo-N-(5-bromo-2-methoxyphenyl)pyridine-2-carboxamide
CID 107517604
3-amino-N-(5-carbamoyl-2-fluorophenyl)pyridine-2-carboxamide
CID 104741270

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 3-bromo-N-[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide (CID 107525444) is 3-bromo-N-[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 3-bromo-N-[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide is N/C(=N/O)c1ccc(NC(=O)c2ncccc2Br)c(F)c1.
What is the InChIKey of 3-bromo-N-[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide?
The InChIKey is FGOUDUPGSUNZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN4O2/c14-8-2-1-5-17-11(8)13(20)18-10-4-3-7(6-9(10)15)12(16)19-21/h1-6,21H,(H2,16,19)(H,18,20).
What are the key properties of 3-bromo-N-[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide?
3-bromo-N-[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide has a molecular weight of 353.15 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 107525444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).