6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide;3,4,5-trimethoxyaniline

C34H34Br2N6O9 — CID 161366478

IUPAC6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide;3,4,5-trimethoxyaniline
SMILESCOc1cc(N)cc(OC)c1OC.COc1cc(NC(=O)c2cnc3ccc(Br)cn23)cc(OC)c1OC.O=C(O)c1cnc2ccc(Br)cn12
InChIInChI=1S/C17H16BrN3O4.C9H13NO3.C8H5BrN2O2/c1-23-13-6-11(7-14(24-2)16(13)25-3)20-17(22)12-8-19-15-5-4-10(18)9-21(12)15;1-11-7-4-6(10)5-8(12-2)9(7)13-3;9-5-1-2-7-10-3-6(8(12)13)11(7)4-5/h4-9H,1-3H3,(H,20,22);4-5H,10H2,1-3H3;1-4H,(H,12,13)
InChIKeyVPWLQXAUSWJQFI-UHFFFAOYSA-N
MW830.49 g/mol
LogP6.46
Rot. Bonds9

About 6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide;3,4,5-trimethoxyaniline

6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide;3,4,5-trimethoxyaniline (PubChem CID 161366478) has the molecular formula C34H34Br2N6O9 and a molecular weight of 830.49 g/mol. Its IUPAC name is 6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide;3,4,5-trimethoxyaniline.

Molecular Properties

Compound Name6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide;3,4,5-trimethoxyaniline
PubChem CID161366478
Molecular FormulaC34H34Br2N6O9
Molecular Weight830.49 g/mol
Exact Mass828.08
IUPAC Name6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide;3,4,5-trimethoxyaniline
SMILESCOc1cc(N)cc(OC)c1OC.COc1cc(NC(=O)c2cnc3ccc(Br)cn23)cc(OC)c1OC.O=C(O)c1cnc2ccc(Br)cn12
InChIInChI=1S/C17H16BrN3O4.C9H13NO3.C8H5BrN2O2/c1-23-13-6-11(7-14(24-2)16(13)25-3)20-17(22)12-8-19-15-5-4-10(18)9-21(12)15;1-11-7-4-6(10)5-8(12-2)9(7)13-3;9-5-1-2-7-10-3-6(8(12)13)11(7)4-5/h4-9H,1-3H3,(H,20,22);4-5H,10H2,1-3H3;1-4H,(H,12,13)
InChIKeyVPWLQXAUSWJQFI-UHFFFAOYSA-N
XLogP6.46
TPSA182.40 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.49
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 126470919
5-bromo-N-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
CID 1267701
5-bromo-2-iodo-N-(3,4,5-trimethoxyphenyl)benzamide
CID 34749976
6-bromo-N-[5-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;5-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 157398913
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 37406662
2-bromo-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 117087526
2-bromo-5-(cyclopropylsulfamoyl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26716297
6-(2-chloroethyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 998215
2-(4-bromophenoxy)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 18083742
6-(butan-2-ylamino)-N-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
CID 109152022
6-(4-methylpiperazin-1-yl)-N-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
CID 109154593
3-amino-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide
CID 28723700

Frequently Asked Questions

What is the IUPAC name of 6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide;3,4,5-trimethoxyaniline?
The IUPAC name of 6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide;3,4,5-trimethoxyaniline (CID 161366478) is 6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide;3,4,5-trimethoxyaniline.
What is the SMILES notation for 6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide;3,4,5-trimethoxyaniline?
The canonical SMILES for 6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide;3,4,5-trimethoxyaniline is COc1cc(N)cc(OC)c1OC.COc1cc(NC(=O)c2cnc3ccc(Br)cn23)cc(OC)c1OC.O=C(O)c1cnc2ccc(Br)cn12.
What is the InChIKey of 6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide;3,4,5-trimethoxyaniline?
The InChIKey is VPWLQXAUSWJQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O4.C9H13NO3.C8H5BrN2O2/c1-23-13-6-11(7-14(24-2)16(13)25-3)20-17(22)12-8-19-15-5-4-10(18)9-21(12)15;1-11-7-4-6(10)5-8(12-2)9(7)13-3;9-5-1-2-7-10-3-6(8(12)13)11(7)4-5/h4-9H,1-3H3,(H,20,22);4-5H,10H2,1-3H3;1-4H,(H,12,13).
What are the key properties of 6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide;3,4,5-trimethoxyaniline?
6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide;3,4,5-trimethoxyaniline has a molecular weight of 830.49 g/mol, XLogP of 6.46, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide;3,4,5-trimethoxyaniline is sourced from PubChem (CID 161366478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).