3-(3-bromoimidazo[1,2-b]pyridazin-7-yl)-N-methylbenzamide;3-imidazo[1,2-b]pyridazin-7-yl-N-methylbenzamide

C28H23BrN8O2 — CID 159349531

IUPAC3-(3-bromoimidazo[1,2-b]pyridazin-7-yl)-N-methylbenzamide;3-imidazo[1,2-b]pyridazin-7-yl-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cnn3c(Br)cnc3c2)c1.CNC(=O)c1cccc(-c2cnn3ccnc3c2)c1
InChIInChI=1S/C14H11BrN4O.C14H12N4O/c1-16-14(20)10-4-2-3-9(5-10)11-6-13-17-8-12(15)19(13)18-7-11;1-15-14(19)11-4-2-3-10(7-11)12-8-13-16-5-6-18(13)17-9-12/h2-8H,1H3,(H,16,20);2-9H,1H3,(H,15,19)
InChIKeyLHDPRYDLJVBASY-UHFFFAOYSA-N
MW583.45 g/mol
LogP4.27
Rot. Bonds4

About 3-(3-bromoimidazo[1,2-b]pyridazin-7-yl)-N-methylbenzamide;3-imidazo[1,2-b]pyridazin-7-yl-N-methylbenzamide

3-(3-bromoimidazo[1,2-b]pyridazin-7-yl)-N-methylbenzamide;3-imidazo[1,2-b]pyridazin-7-yl-N-methylbenzamide (PubChem CID 159349531) has the molecular formula C28H23BrN8O2 and a molecular weight of 583.45 g/mol. Its IUPAC name is 3-(3-bromoimidazo[1,2-b]pyridazin-7-yl)-N-methylbenzamide;3-imidazo[1,2-b]pyridazin-7-yl-N-methylbenzamide.

Molecular Properties

Compound Name3-(3-bromoimidazo[1,2-b]pyridazin-7-yl)-N-methylbenzamide;3-imidazo[1,2-b]pyridazin-7-yl-N-methylbenzamide
PubChem CID159349531
Molecular FormulaC28H23BrN8O2
Molecular Weight583.45 g/mol
Exact Mass582.11
IUPAC Name3-(3-bromoimidazo[1,2-b]pyridazin-7-yl)-N-methylbenzamide;3-imidazo[1,2-b]pyridazin-7-yl-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cnn3c(Br)cnc3c2)c1.CNC(=O)c1cccc(-c2cnn3ccnc3c2)c1
InChIInChI=1S/C14H11BrN4O.C14H12N4O/c1-16-14(20)10-4-2-3-9(5-10)11-6-13-17-8-12(15)19(13)18-7-11;1-15-14(19)11-4-2-3-10(7-11)12-8-13-16-5-6-18(13)17-9-12/h2-8H,1H3,(H,16,20);2-9H,1H3,(H,15,19)
InChIKeyLHDPRYDLJVBASY-UHFFFAOYSA-N
XLogP4.27
TPSA118.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.45
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-imidazo[1,2-b]pyridazin-7-yl-N-methylbenzamide
CID 59443501
4-[7-[3-(methylcarbamoyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxylic acid
CID 141367130
3-[2-amino-3-(2-chloro-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]-N-methylbenzamide
CID 59443502
3-bromo-7-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 66812305
N-methyl-3-(3-methylimidazo[1,2-b]pyridazin-6-yl)benzamide
CID 156515455
N-[[3-(methylcarbamoyl)phenyl]methyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 166325203
1-[3-(7-pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)phenyl]ethanone
CID 25174294
3-(3-hydroxy-2-pyridinyl)-N-methylbenzamide
CID 53217910
2-[3-(methylcarbamoyl)phenyl]pyridine-4-carboxamide
CID 91011243
3-[3-[2-(cyclopropylamino)-6-phenyl-4-pyridinyl]imidazo[1,2-a]pyridin-7-yl]-N-methylbenzamide
CID 25261428
3-[4-(hydroxymethyl)phenyl]-N-methylbenzamide
CID 172740220
3-[2-(3,4-difluorophenyl)pyrazolo[1,5-a]pyridin-5-yl]-N-methylbenzamide
CID 67255620

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromoimidazo[1,2-b]pyridazin-7-yl)-N-methylbenzamide;3-imidazo[1,2-b]pyridazin-7-yl-N-methylbenzamide?
The IUPAC name of 3-(3-bromoimidazo[1,2-b]pyridazin-7-yl)-N-methylbenzamide;3-imidazo[1,2-b]pyridazin-7-yl-N-methylbenzamide (CID 159349531) is 3-(3-bromoimidazo[1,2-b]pyridazin-7-yl)-N-methylbenzamide;3-imidazo[1,2-b]pyridazin-7-yl-N-methylbenzamide.
What is the SMILES notation for 3-(3-bromoimidazo[1,2-b]pyridazin-7-yl)-N-methylbenzamide;3-imidazo[1,2-b]pyridazin-7-yl-N-methylbenzamide?
The canonical SMILES for 3-(3-bromoimidazo[1,2-b]pyridazin-7-yl)-N-methylbenzamide;3-imidazo[1,2-b]pyridazin-7-yl-N-methylbenzamide is CNC(=O)c1cccc(-c2cnn3c(Br)cnc3c2)c1.CNC(=O)c1cccc(-c2cnn3ccnc3c2)c1.
What is the InChIKey of 3-(3-bromoimidazo[1,2-b]pyridazin-7-yl)-N-methylbenzamide;3-imidazo[1,2-b]pyridazin-7-yl-N-methylbenzamide?
The InChIKey is LHDPRYDLJVBASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O.C14H12N4O/c1-16-14(20)10-4-2-3-9(5-10)11-6-13-17-8-12(15)19(13)18-7-11;1-15-14(19)11-4-2-3-10(7-11)12-8-13-16-5-6-18(13)17-9-12/h2-8H,1H3,(H,16,20);2-9H,1H3,(H,15,19).
What are the key properties of 3-(3-bromoimidazo[1,2-b]pyridazin-7-yl)-N-methylbenzamide;3-imidazo[1,2-b]pyridazin-7-yl-N-methylbenzamide?
3-(3-bromoimidazo[1,2-b]pyridazin-7-yl)-N-methylbenzamide;3-imidazo[1,2-b]pyridazin-7-yl-N-methylbenzamide has a molecular weight of 583.45 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromoimidazo[1,2-b]pyridazin-7-yl)-N-methylbenzamide;3-imidazo[1,2-b]pyridazin-7-yl-N-methylbenzamide is sourced from PubChem (CID 159349531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).