(5-bromo-2-hydroxyphenyl)-[2-(1H-imidazol-5-ylmethyl)-5-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]methanone

C21H17BrN4O2 — CID 102038021

IUPAC(5-bromo-2-hydroxyphenyl)-[2-(1H-imidazol-5-ylmethyl)-5-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]methanone
SMILESCc1[nH]c(Cc2cnc[nH]2)c(C(=O)c2cc(Br)ccc2O)c1-c1ccncc1
InChIInChI=1S/C21H17BrN4O2/c1-12-19(13-4-6-23-7-5-13)20(17(26-12)9-15-10-24-11-25-15)21(28)16-8-14(22)2-3-18(16)27/h2-8,10-11,26-27H,9H2,1H3,(H,24,25)
InChIKeyMIFRJVQAEGHKDL-UHFFFAOYSA-N
MW437.30 g/mol
LogP4.40
Rot. Bonds5

About (5-bromo-2-hydroxyphenyl)-[2-(1H-imidazol-5-ylmethyl)-5-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]methanone

(5-bromo-2-hydroxyphenyl)-[2-(1H-imidazol-5-ylmethyl)-5-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]methanone (PubChem CID 102038021) has the molecular formula C21H17BrN4O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is (5-bromo-2-hydroxyphenyl)-[2-(1H-imidazol-5-ylmethyl)-5-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-hydroxyphenyl)-[2-(1H-imidazol-5-ylmethyl)-5-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]methanone
PubChem CID102038021
Molecular FormulaC21H17BrN4O2
Molecular Weight437.30 g/mol
Exact Mass436.05
IUPAC Name(5-bromo-2-hydroxyphenyl)-[2-(1H-imidazol-5-ylmethyl)-5-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]methanone
SMILESCc1[nH]c(Cc2cnc[nH]2)c(C(=O)c2cc(Br)ccc2O)c1-c1ccncc1
InChIInChI=1S/C21H17BrN4O2/c1-12-19(13-4-6-23-7-5-13)20(17(26-12)9-15-10-24-11-25-15)21(28)16-8-14(22)2-3-18(16)27/h2-8,10-11,26-27H,9H2,1H3,(H,24,25)
InChIKeyMIFRJVQAEGHKDL-UHFFFAOYSA-N
XLogP4.40
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-hydroxyphenyl)-[2-(1H-imidazol-5-ylmethyl)-5-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]methanone?
The IUPAC name of (5-bromo-2-hydroxyphenyl)-[2-(1H-imidazol-5-ylmethyl)-5-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]methanone (CID 102038021) is (5-bromo-2-hydroxyphenyl)-[2-(1H-imidazol-5-ylmethyl)-5-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]methanone.
What is the SMILES notation for (5-bromo-2-hydroxyphenyl)-[2-(1H-imidazol-5-ylmethyl)-5-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]methanone?
The canonical SMILES for (5-bromo-2-hydroxyphenyl)-[2-(1H-imidazol-5-ylmethyl)-5-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]methanone is Cc1[nH]c(Cc2cnc[nH]2)c(C(=O)c2cc(Br)ccc2O)c1-c1ccncc1.
What is the InChIKey of (5-bromo-2-hydroxyphenyl)-[2-(1H-imidazol-5-ylmethyl)-5-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]methanone?
The InChIKey is MIFRJVQAEGHKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O2/c1-12-19(13-4-6-23-7-5-13)20(17(26-12)9-15-10-24-11-25-15)21(28)16-8-14(22)2-3-18(16)27/h2-8,10-11,26-27H,9H2,1H3,(H,24,25).
What are the key properties of (5-bromo-2-hydroxyphenyl)-[2-(1H-imidazol-5-ylmethyl)-5-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]methanone?
(5-bromo-2-hydroxyphenyl)-[2-(1H-imidazol-5-ylmethyl)-5-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]methanone has a molecular weight of 437.30 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-hydroxyphenyl)-[2-(1H-imidazol-5-ylmethyl)-5-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]methanone is sourced from PubChem (CID 102038021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).