6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-ylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;pyridin-3-ylboronic acid

C54H44BBrCl2N8O2 — CID 159466408

IUPAC6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-ylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;pyridin-3-ylboronic acid
SMILESNc1cccc(Cn2c(-c3ccc(-c4cccnc4)cc3)ccc2-c2ccccc2Cl)n1.Nc1cccc(Cn2c(-c3ccc(Br)cc3)ccc2-c2ccccc2Cl)n1.OB(O)c1cccnc1
InChIInChI=1S/C27H21ClN4.C22H17BrClN3.C5H6BNO2/c28-24-8-2-1-7-23(24)26-15-14-25(32(26)18-22-6-3-9-27(29)31-22)20-12-10-19(11-13-20)21-5-4-16-30-17-21;23-16-10-8-15(9-11-16)20-12-13-21(18-5-1-2-6-19(18)24)27(20)14-17-4-3-7-22(25)26-17;8-6(9)5-2-1-3-7-4-5/h1-17H,18H2,(H2,29,31);1-13H,14H2,(H2,25,26);1-4,8-9H
InChIKeyLVFXCURFUATTSY-UHFFFAOYSA-N
MW998.62 g/mol
LogP11.59
Rot. Bonds10

About 6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-ylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;pyridin-3-ylboronic acid

6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-ylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;pyridin-3-ylboronic acid (PubChem CID 159466408) has the molecular formula C54H44BBrCl2N8O2 and a molecular weight of 998.62 g/mol. Its IUPAC name is 6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-ylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;pyridin-3-ylboronic acid.

Molecular Properties

Compound Name6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-ylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;pyridin-3-ylboronic acid
PubChem CID159466408
Molecular FormulaC54H44BBrCl2N8O2
Molecular Weight998.62 g/mol
Exact Mass996.22
IUPAC Name6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-ylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;pyridin-3-ylboronic acid
SMILESNc1cccc(Cn2c(-c3ccc(-c4cccnc4)cc3)ccc2-c2ccccc2Cl)n1.Nc1cccc(Cn2c(-c3ccc(Br)cc3)ccc2-c2ccccc2Cl)n1.OB(O)c1cccnc1
InChIInChI=1S/C27H21ClN4.C22H17BrClN3.C5H6BNO2/c28-24-8-2-1-7-23(24)26-15-14-25(32(26)18-22-6-3-9-27(29)31-22)20-12-10-19(11-13-20)21-5-4-16-30-17-21;23-16-10-8-15(9-11-16)20-12-13-21(18-5-1-2-6-19(18)24)27(20)14-17-4-3-7-22(25)26-17;8-6(9)5-2-1-3-7-4-5/h1-17H,18H2,(H2,29,31);1-13H,14H2,(H2,25,26);1-4,8-9H
InChIKeyLVFXCURFUATTSY-UHFFFAOYSA-N
XLogP11.59
TPSA153.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.62
LogP ≤ 511.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-ylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;pyridin-3-ylboronic acid with MolForge

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Related Compounds

1-Benzyl-2-[(4-bromophenyl)methyl]piperidine;2-[4-[(1-benzylpiperidin-2-yl)methyl]phenyl]-6-(2,5-dimethylpyrrol-1-yl)pyridine;6-[4-[(1-benzylpiperidin-2-yl)methyl]phenyl]pyridin-2-amine;2-(2,5-dimethylpyrrol-1-yl)pyridine
CID 157274270
1-Benzyl-2-[(4-bromophenyl)methyl]piperidine;2-[4-[(1-benzylpiperidin-2-yl)methyl]phenyl]-6-(2,5-dimethylpyrrol-1-yl)pyridine;6-[4-[(1-benzylpiperidin-2-yl)methyl]phenyl]pyridin-2-amine;2-(2,5-dimethylpyrrol-1-yl)pyridine;hydroxylamine;hydrochloride
CID 158542908
3-Bromo-5-(4-carbazol-9-ylphenyl)pyridin-2-amine;3-bromo-5-chloropyridin-2-amine;(4-carbazol-9-ylphenyl)boronic acid
CID 158547732
6-[[2-(4-Bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-phenylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;phenylboronic acid
CID 159741419
6-[[2-(4-Bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-ylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;pyrimidin-5-ylboronic acid
CID 160150569
N-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenyl]pyrimidin-5-amine;6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;pyrimidin-5-amine
CID 160525609
3-Bromo-5-chloropyridin-2-amine;5-bromo-3-(4-methylphenyl)pyrazine-2-carbonitrile;5-chloro-3-(4-methylphenyl)pyridin-2-amine;5-chloro-3-(4-methylphenyl)pyridine-2-carbonitrile;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 161234754

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-ylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;pyridin-3-ylboronic acid?
The IUPAC name of 6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-ylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;pyridin-3-ylboronic acid (CID 159466408) is 6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-ylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;pyridin-3-ylboronic acid.
What is the SMILES notation for 6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-ylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;pyridin-3-ylboronic acid?
The canonical SMILES for 6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-ylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;pyridin-3-ylboronic acid is Nc1cccc(Cn2c(-c3ccc(-c4cccnc4)cc3)ccc2-c2ccccc2Cl)n1.Nc1cccc(Cn2c(-c3ccc(Br)cc3)ccc2-c2ccccc2Cl)n1.OB(O)c1cccnc1.
What is the InChIKey of 6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-ylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;pyridin-3-ylboronic acid?
The InChIKey is LVFXCURFUATTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4.C22H17BrClN3.C5H6BNO2/c28-24-8-2-1-7-23(24)26-15-14-25(32(26)18-22-6-3-9-27(29)31-22)20-12-10-19(11-13-20)21-5-4-16-30-17-21;23-16-10-8-15(9-11-16)20-12-13-21(18-5-1-2-6-19(18)24)27(20)14-17-4-3-7-22(25)26-17;8-6(9)5-2-1-3-7-4-5/h1-17H,18H2,(H2,29,31);1-13H,14H2,(H2,25,26);1-4,8-9H.
What are the key properties of 6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-ylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;pyridin-3-ylboronic acid?
6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-ylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;pyridin-3-ylboronic acid has a molecular weight of 998.62 g/mol, XLogP of 11.59, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-bromophenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-ylphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;pyridin-3-ylboronic acid is sourced from PubChem (CID 159466408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).