4,5-dibromo-N-[(2S)-2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

C13H10Br4N2O3 — CID 90680634

IUPAC4,5-dibromo-N-[(2S)-2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NC[C@@H](O)c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(Br)[nH]1
InChIInChI=1S/C13H10Br4N2O3/c14-6-1-5(2-7(15)11(6)21)10(20)4-18-13(22)9-3-8(16)12(17)19-9/h1-3,10,19-21H,4H2,(H,18,22)/t10-/m1/s1
InChIKeyWDBXJXWQJSNSKY-SNVBAGLBSA-N
MW561.85 g/mol
LogP4.23
Rot. Bonds4

About 4,5-dibromo-N-[(2S)-2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

4,5-dibromo-N-[(2S)-2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide (PubChem CID 90680634) has the molecular formula C13H10Br4N2O3 and a molecular weight of 561.85 g/mol. Its IUPAC name is 4,5-dibromo-N-[(2S)-2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[(2S)-2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
PubChem CID90680634
Molecular FormulaC13H10Br4N2O3
Molecular Weight561.85 g/mol
Exact Mass557.74
IUPAC Name4,5-dibromo-N-[(2S)-2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NC[C@@H](O)c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(Br)[nH]1
InChIInChI=1S/C13H10Br4N2O3/c14-6-1-5(2-7(15)11(6)21)10(20)4-18-13(22)9-3-8(16)12(17)19-9/h1-3,10,19-21H,4H2,(H,18,22)/t10-/m1/s1
InChIKeyWDBXJXWQJSNSKY-SNVBAGLBSA-N
XLogP4.23
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.85
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3,4,5-tribromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
CID 163115914
4,5-dibromo-N-(3,3-dihydroxypropyl)-1H-pyrrole-2-carboxamide
CID 59563535
tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate
CID 71665188
N-[(2S,3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
CID 163037498
4,5-dibromo-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 58748196
3,4,5-tribromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide
CID 163110850
4,5-dibromo-N-(1H-indol-6-ylmethyl)-1H-pyrrole-2-carboxamide
CID 155519985
N-[(2R)-2-hydroxy-2-naphthalen-2-ylethyl]-1H-pyrazole-5-carboxamide
CID 97227601
(2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-2-hydroxyiminopropanamide
CID 10078238
2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid
CID 91819622
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-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-fluoro-1H-indole-2-carboxamide
CID 111451520

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[(2S)-2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[(2S)-2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide (CID 90680634) is 4,5-dibromo-N-[(2S)-2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[(2S)-2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[(2S)-2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide is O=C(NC[C@@H](O)c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(Br)[nH]1.
What is the InChIKey of 4,5-dibromo-N-[(2S)-2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is WDBXJXWQJSNSKY-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H10Br4N2O3/c14-6-1-5(2-7(15)11(6)21)10(20)4-18-13(22)9-3-8(16)12(17)19-9/h1-3,10,19-21H,4H2,(H,18,22)/t10-/m1/s1.
What are the key properties of 4,5-dibromo-N-[(2S)-2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
4,5-dibromo-N-[(2S)-2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 561.85 g/mol, XLogP of 4.23, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[(2S)-2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 90680634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).