6-[[5-bromo-2-[(3-methylfuran-2-yl)methoxy]phenyl]methyl-ethylamino]pyridine-3-carboxylic acid

C21H21BrN2O4 — CID 22105580

IUPAC6-[[5-bromo-2-[(3-methylfuran-2-yl)methoxy]phenyl]methyl-ethylamino]pyridine-3-carboxylic acid
SMILESCCN(Cc1cc(Br)ccc1OCc1occc1C)c1ccc(C(=O)O)cn1
InChIInChI=1S/C21H21BrN2O4/c1-3-24(20-7-4-15(11-23-20)21(25)26)12-16-10-17(22)5-6-18(16)28-13-19-14(2)8-9-27-19/h4-11H,3,12-13H2,1-2H3,(H,25,26)
InChIKeyCXDVMIHXJAKASY-UHFFFAOYSA-N
MW445.31 g/mol
LogP5.05
Rot. Bonds8

About 6-[[5-bromo-2-[(3-methylfuran-2-yl)methoxy]phenyl]methyl-ethylamino]pyridine-3-carboxylic acid

6-[[5-bromo-2-[(3-methylfuran-2-yl)methoxy]phenyl]methyl-ethylamino]pyridine-3-carboxylic acid (PubChem CID 22105580) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is 6-[[5-bromo-2-[(3-methylfuran-2-yl)methoxy]phenyl]methyl-ethylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[5-bromo-2-[(3-methylfuran-2-yl)methoxy]phenyl]methyl-ethylamino]pyridine-3-carboxylic acid
PubChem CID22105580
Molecular FormulaC21H21BrN2O4
Molecular Weight445.31 g/mol
Exact Mass444.07
IUPAC Name6-[[5-bromo-2-[(3-methylfuran-2-yl)methoxy]phenyl]methyl-ethylamino]pyridine-3-carboxylic acid
SMILESCCN(Cc1cc(Br)ccc1OCc1occc1C)c1ccc(C(=O)O)cn1
InChIInChI=1S/C21H21BrN2O4/c1-3-24(20-7-4-15(11-23-20)21(25)26)12-16-10-17(22)5-6-18(16)28-13-19-14(2)8-9-27-19/h4-11H,3,12-13H2,1-2H3,(H,25,26)
InChIKeyCXDVMIHXJAKASY-UHFFFAOYSA-N
XLogP5.05
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.31
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[[5-bromo-2-[(3-methylfuran-2-yl)methoxy]phenyl]methyl-ethylamino]pyridine-3-carboxylic acid with MolForge

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Related Compounds

methyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate
CID 22622546
6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide
CID 22105639
methyl 6-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carboxylate
CID 11728230
6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyridine-3-carboxamide
CID 22105644
6-[(5-bromo-2-propoxyphenyl)methyl-ethylamino]pyridazine-3-carboxylic acid
CID 22622530
6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile
CID 22105645
4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid
CID 22105519
4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid
CID 20984290
4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid
CID 114485775
4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-methylbenzoic acid
CID 17059589
ethyl 6-[(2-ethoxy-2-oxoethyl)-ethylamino]pyridine-3-carboxylate
CID 62007392
2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid
CID 115401481

Frequently Asked Questions

What is the IUPAC name of 6-[[5-bromo-2-[(3-methylfuran-2-yl)methoxy]phenyl]methyl-ethylamino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[5-bromo-2-[(3-methylfuran-2-yl)methoxy]phenyl]methyl-ethylamino]pyridine-3-carboxylic acid (CID 22105580) is 6-[[5-bromo-2-[(3-methylfuran-2-yl)methoxy]phenyl]methyl-ethylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[5-bromo-2-[(3-methylfuran-2-yl)methoxy]phenyl]methyl-ethylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[5-bromo-2-[(3-methylfuran-2-yl)methoxy]phenyl]methyl-ethylamino]pyridine-3-carboxylic acid is CCN(Cc1cc(Br)ccc1OCc1occc1C)c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[[5-bromo-2-[(3-methylfuran-2-yl)methoxy]phenyl]methyl-ethylamino]pyridine-3-carboxylic acid?
The InChIKey is CXDVMIHXJAKASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c1-3-24(20-7-4-15(11-23-20)21(25)26)12-16-10-17(22)5-6-18(16)28-13-19-14(2)8-9-27-19/h4-11H,3,12-13H2,1-2H3,(H,25,26).
What are the key properties of 6-[[5-bromo-2-[(3-methylfuran-2-yl)methoxy]phenyl]methyl-ethylamino]pyridine-3-carboxylic acid?
6-[[5-bromo-2-[(3-methylfuran-2-yl)methoxy]phenyl]methyl-ethylamino]pyridine-3-carboxylic acid has a molecular weight of 445.31 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-bromo-2-[(3-methylfuran-2-yl)methoxy]phenyl]methyl-ethylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 22105580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).