N-(4-bromo-2-pyridinyl)-1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide

C16H13BrN5O2+ — CID 162514933

IUPACN-(4-bromo-2-pyridinyl)-1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide
SMILESN#CCC[n+]1c(O)c(C(=O)Nc2cc(Br)ccn2)n2ccccc21
InChIInChI=1S/C16H12BrN5O2/c17-11-5-7-19-12(10-11)20-15(23)14-16(24)22(9-3-6-18)13-4-1-2-8-21(13)14/h1-2,4-5,7-8,10H,3,9H2,(H-,19,20,23,24)/p+1
InChIKeyGPFJYOXGYPBTFZ-UHFFFAOYSA-O
MW387.22 g/mol
LogP2.26
Rot. Bonds4

About N-(4-bromo-2-pyridinyl)-1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide

N-(4-bromo-2-pyridinyl)-1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide (PubChem CID 162514933) has the molecular formula C16H13BrN5O2+ and a molecular weight of 387.22 g/mol. Its IUPAC name is N-(4-bromo-2-pyridinyl)-1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-pyridinyl)-1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide
PubChem CID162514933
Molecular FormulaC16H13BrN5O2+
Molecular Weight387.22 g/mol
Exact Mass386.02
IUPAC NameN-(4-bromo-2-pyridinyl)-1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide
SMILESN#CCC[n+]1c(O)c(C(=O)Nc2cc(Br)ccn2)n2ccccc21
InChIInChI=1S/C16H12BrN5O2/c17-11-5-7-19-12(10-11)20-15(23)14-16(24)22(9-3-6-18)13-4-1-2-8-21(13)14/h1-2,4-5,7-8,10H,3,9H2,(H-,19,20,23,24)/p+1
InChIKeyGPFJYOXGYPBTFZ-UHFFFAOYSA-O
XLogP2.26
TPSA94.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(4-bromo-2-pyridinyl)-1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide with MolForge

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Related Compounds

1-(2-cyanoethyl)-N-(5-fluoro-2-pyridinyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide
CID 162515073
3-[(2-chlorophenyl)carbamoyl]-1-(2-cyanoethyl)imidazo[1,2-a]pyridin-1-ium-2-olate
CID 162514952
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide
CID 162515037
N-(6-bromo-2-pyridinyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide
CID 162515007
3-[(4-fluoro-2-pyridinyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate
CID 162514986
3-[3-(3-ethylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
CID 134278238
N-(4-bromo-2-pyridinyl)-3-fluorobenzamide
CID 3011458
N-(4-bromo-2-pyridinyl)furan-2-carboxamide
CID 102674239
N-(4-bromo-2-pyridinyl)-1-methylpyrazole-3-carboxamide
CID 102674262
3-[3-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
CID 134278128
N-(4-bromo-2-pyridinyl)-2,5-dichlorothiophene-3-carboxamide
CID 102674220
N-(4-bromo-2-pyridinyl)-2-oxo-1H-quinoline-4-carboxamide
CID 102674190

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-pyridinyl)-1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide?
The IUPAC name of N-(4-bromo-2-pyridinyl)-1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide (CID 162514933) is N-(4-bromo-2-pyridinyl)-1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-pyridinyl)-1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-pyridinyl)-1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide is N#CCC[n+]1c(O)c(C(=O)Nc2cc(Br)ccn2)n2ccccc21.
What is the InChIKey of N-(4-bromo-2-pyridinyl)-1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide?
The InChIKey is GPFJYOXGYPBTFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H12BrN5O2/c17-11-5-7-19-12(10-11)20-15(23)14-16(24)22(9-3-6-18)13-4-1-2-8-21(13)14/h1-2,4-5,7-8,10H,3,9H2,(H-,19,20,23,24)/p+1.
What are the key properties of N-(4-bromo-2-pyridinyl)-1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide?
N-(4-bromo-2-pyridinyl)-1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide has a molecular weight of 387.22 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-pyridinyl)-1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 162514933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).