N-[(E)-3-[2-amino-4-(3-hydroxypyridin-1-ium-1-yl)-1H-imidazol-5-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide

C16H15Br2N6O2+ — CID 132561523

IUPACN-[(E)-3-[2-amino-4-(3-hydroxypyridin-1-ium-1-yl)-1H-imidazol-5-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESNc1nc(-[n+]2cccc(O)c2)c(/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1
InChIInChI=1S/C16H14Br2N6O2/c17-10-7-12(21-13(10)18)15(26)20-5-1-4-11-14(23-16(19)22-11)24-6-2-3-9(25)8-24/h1-4,6-8H,5H2,(H5-,19,20,21,22,23,25,26)/p+1/b4-1+
InChIKeyGNIACGPQEWNFEX-DAFODLJHSA-O
MW483.14 g/mol
LogP2.27
Rot. Bonds5

About N-[(E)-3-[2-amino-4-(3-hydroxypyridin-1-ium-1-yl)-1H-imidazol-5-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide

N-[(E)-3-[2-amino-4-(3-hydroxypyridin-1-ium-1-yl)-1H-imidazol-5-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide (PubChem CID 132561523) has the molecular formula C16H15Br2N6O2+ and a molecular weight of 483.14 g/mol. Its IUPAC name is N-[(E)-3-[2-amino-4-(3-hydroxypyridin-1-ium-1-yl)-1H-imidazol-5-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-[2-amino-4-(3-hydroxypyridin-1-ium-1-yl)-1H-imidazol-5-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
PubChem CID132561523
Molecular FormulaC16H15Br2N6O2+
Molecular Weight483.14 g/mol
Exact Mass480.96
IUPAC NameN-[(E)-3-[2-amino-4-(3-hydroxypyridin-1-ium-1-yl)-1H-imidazol-5-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESNc1nc(-[n+]2cccc(O)c2)c(/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1
InChIInChI=1S/C16H14Br2N6O2/c17-10-7-12(21-13(10)18)15(26)20-5-1-4-11-14(23-16(19)22-11)24-6-2-3-9(25)8-24/h1-4,6-8H,5H2,(H5-,19,20,21,22,23,25,26)/p+1/b4-1+
InChIKeyGNIACGPQEWNFEX-DAFODLJHSA-O
XLogP2.27
TPSA123.70 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.14
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-[2-amino-5-[1-(2-amino-1H-imidazol-5-yl)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-2-hydroxypropyl]-1H-imidazol-4-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
CID 102143127
N-[(E)-3-[5-amino-2-[5-amino-3-[(E)-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-pyrrol-2-yl]-3-hydroxypyrrol-2-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
CID 136668939
N-[(2S,3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
CID 163037498
N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 102597975
4,5-dibromo-N-(3,3-dihydroxypropyl)-1H-pyrrole-2-carboxamide
CID 59563535
N-[4-(3-aminopropanoylcarbamoyl)phenyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
CID 122207544
N-[[2-amino-6-[[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
CID 159630830
N-[3-(2-amino-3-methylimidazol-4-yl)-3-oxopropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
CID 101459909
4,5-dibromo-N-[(2S)-2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
CID 90680634
4,5-dibromo-N-(1H-indol-6-ylmethyl)-1H-pyrrole-2-carboxamide
CID 155519985
2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid
CID 91819622
N-[[(4S,5S,6R)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
CID 163007058

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[2-amino-4-(3-hydroxypyridin-1-ium-1-yl)-1H-imidazol-5-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(E)-3-[2-amino-4-(3-hydroxypyridin-1-ium-1-yl)-1H-imidazol-5-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide (CID 132561523) is N-[(E)-3-[2-amino-4-(3-hydroxypyridin-1-ium-1-yl)-1H-imidazol-5-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(E)-3-[2-amino-4-(3-hydroxypyridin-1-ium-1-yl)-1H-imidazol-5-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(E)-3-[2-amino-4-(3-hydroxypyridin-1-ium-1-yl)-1H-imidazol-5-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide is Nc1nc(-[n+]2cccc(O)c2)c(/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1.
What is the InChIKey of N-[(E)-3-[2-amino-4-(3-hydroxypyridin-1-ium-1-yl)-1H-imidazol-5-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The InChIKey is GNIACGPQEWNFEX-DAFODLJHSA-O. The full InChI is InChI=1S/C16H14Br2N6O2/c17-10-7-12(21-13(10)18)15(26)20-5-1-4-11-14(23-16(19)22-11)24-6-2-3-9(25)8-24/h1-4,6-8H,5H2,(H5-,19,20,21,22,23,25,26)/p+1/b4-1+.
What are the key properties of N-[(E)-3-[2-amino-4-(3-hydroxypyridin-1-ium-1-yl)-1H-imidazol-5-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
N-[(E)-3-[2-amino-4-(3-hydroxypyridin-1-ium-1-yl)-1H-imidazol-5-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide has a molecular weight of 483.14 g/mol, XLogP of 2.27, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[2-amino-4-(3-hydroxypyridin-1-ium-1-yl)-1H-imidazol-5-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 132561523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).