6-bromo-N-[5-(N'-hydroxycarbamimidoyl)-3-(trifluoromethoxy)-2-pyridinyl]pyridine-2-carboxamide

C13H9BrF3N5O3 — CID 174162185

IUPAC6-bromo-N-[5-(N'-hydroxycarbamimidoyl)-3-(trifluoromethoxy)-2-pyridinyl]pyridine-2-carboxamide
SMILESNC(=NO)c1cnc(NC(=O)c2cccc(Br)n2)c(OC(F)(F)F)c1
InChIInChI=1S/C13H9BrF3N5O3/c14-9-3-1-2-7(20-9)12(23)21-11-8(25-13(15,16)17)4-6(5-19-11)10(18)22-24/h1-5,24H,(H2,18,22)(H,19,21,23)
InChIKeyUGFVMRVSHDDXTQ-UHFFFAOYSA-N
MW420.15 g/mol
LogP2.48
Rot. Bonds4

About 6-bromo-N-[5-(N'-hydroxycarbamimidoyl)-3-(trifluoromethoxy)-2-pyridinyl]pyridine-2-carboxamide

6-bromo-N-[5-(N'-hydroxycarbamimidoyl)-3-(trifluoromethoxy)-2-pyridinyl]pyridine-2-carboxamide (PubChem CID 174162185) has the molecular formula C13H9BrF3N5O3 and a molecular weight of 420.15 g/mol. Its IUPAC name is 6-bromo-N-[5-(N'-hydroxycarbamimidoyl)-3-(trifluoromethoxy)-2-pyridinyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[5-(N'-hydroxycarbamimidoyl)-3-(trifluoromethoxy)-2-pyridinyl]pyridine-2-carboxamide
PubChem CID174162185
Molecular FormulaC13H9BrF3N5O3
Molecular Weight420.15 g/mol
Exact Mass418.98
IUPAC Name6-bromo-N-[5-(N'-hydroxycarbamimidoyl)-3-(trifluoromethoxy)-2-pyridinyl]pyridine-2-carboxamide
SMILESNC(=NO)c1cnc(NC(=O)c2cccc(Br)n2)c(OC(F)(F)F)c1
InChIInChI=1S/C13H9BrF3N5O3/c14-9-3-1-2-7(20-9)12(23)21-11-8(25-13(15,16)17)4-6(5-19-11)10(18)22-24/h1-5,24H,(H2,18,22)(H,19,21,23)
InChIKeyUGFVMRVSHDDXTQ-UHFFFAOYSA-N
XLogP2.48
TPSA122.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.15
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

6-bromo-N-[5-cyano-3-(trifluoromethoxy)-2-pyridinyl]pyridine-2-carboxamide
CID 170720062
6-bromo-N-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide
CID 103890126
5-(N'-hydroxycarbamimidoyl)-N-(3-methylphenyl)pyridine-2-carboxamide
CID 77005091
4-fluoro-N'-hydroxy-3-(trifluoromethoxy)benzenecarboximidamide
CID 123403240
N-(3-bromo-2-methylphenyl)-5-[(Z)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide
CID 107637319
5-(N'-hydroxycarbamimidoyl)-N-phenylpyridine-2-carboxamide
CID 77005403
6-bromo-N-(3-ethoxy-4-methoxyphenyl)pyridine-2-carboxamide
CID 103889781
6-bromo-N-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide
CID 103874101
6-bromo-N-(2-methoxyphenyl)pyridine-2-carboxamide
CID 103874036
6-bromo-N-(3,5-dimethoxyphenyl)pyridine-2-carboxamide
CID 103874074
N-(3-chloro-2-fluorophenyl)-5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide
CID 77005380
6-bromo-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 66463651

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[5-(N'-hydroxycarbamimidoyl)-3-(trifluoromethoxy)-2-pyridinyl]pyridine-2-carboxamide?
The IUPAC name of 6-bromo-N-[5-(N'-hydroxycarbamimidoyl)-3-(trifluoromethoxy)-2-pyridinyl]pyridine-2-carboxamide (CID 174162185) is 6-bromo-N-[5-(N'-hydroxycarbamimidoyl)-3-(trifluoromethoxy)-2-pyridinyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[5-(N'-hydroxycarbamimidoyl)-3-(trifluoromethoxy)-2-pyridinyl]pyridine-2-carboxamide?
The canonical SMILES for 6-bromo-N-[5-(N'-hydroxycarbamimidoyl)-3-(trifluoromethoxy)-2-pyridinyl]pyridine-2-carboxamide is NC(=NO)c1cnc(NC(=O)c2cccc(Br)n2)c(OC(F)(F)F)c1.
What is the InChIKey of 6-bromo-N-[5-(N'-hydroxycarbamimidoyl)-3-(trifluoromethoxy)-2-pyridinyl]pyridine-2-carboxamide?
The InChIKey is UGFVMRVSHDDXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N5O3/c14-9-3-1-2-7(20-9)12(23)21-11-8(25-13(15,16)17)4-6(5-19-11)10(18)22-24/h1-5,24H,(H2,18,22)(H,19,21,23).
What are the key properties of 6-bromo-N-[5-(N'-hydroxycarbamimidoyl)-3-(trifluoromethoxy)-2-pyridinyl]pyridine-2-carboxamide?
6-bromo-N-[5-(N'-hydroxycarbamimidoyl)-3-(trifluoromethoxy)-2-pyridinyl]pyridine-2-carboxamide has a molecular weight of 420.15 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[5-(N'-hydroxycarbamimidoyl)-3-(trifluoromethoxy)-2-pyridinyl]pyridine-2-carboxamide is sourced from PubChem (CID 174162185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).