1-[5-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone

C22H23BrN2O2 — CID 158054142

IUPAC1-[5-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone
SMILESO=C(C[C@H]1CCCC[C@@H]1O)c1cc(Cc2ccc(Br)cc2)c2cccnn12
InChIInChI=1S/C22H23BrN2O2/c23-18-9-7-15(8-10-18)12-17-13-20(25-19(17)5-3-11-24-25)22(27)14-16-4-1-2-6-21(16)26/h3,5,7-11,13,16,21,26H,1-2,4,6,12,14H2/t16-,21+/m1/s1
InChIKeyFJVKWIAUGQDAEP-IERDGZPVSA-N
MW427.34 g/mol
LogP4.81
Rot. Bonds5

About 1-[5-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone

1-[5-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone (PubChem CID 158054142) has the molecular formula C22H23BrN2O2 and a molecular weight of 427.34 g/mol. Its IUPAC name is 1-[5-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone.

Molecular Properties

Compound Name1-[5-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone
PubChem CID158054142
Molecular FormulaC22H23BrN2O2
Molecular Weight427.34 g/mol
Exact Mass426.09
IUPAC Name1-[5-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone
SMILESO=C(C[C@H]1CCCC[C@@H]1O)c1cc(Cc2ccc(Br)cc2)c2cccnn12
InChIInChI=1S/C22H23BrN2O2/c23-18-9-7-15(8-10-18)12-17-13-20(25-19(17)5-3-11-24-25)22(27)14-16-4-1-2-6-21(16)26/h3,5,7-11,13,16,21,26H,1-2,4,6,12,14H2/t16-,21+/m1/s1
InChIKeyFJVKWIAUGQDAEP-IERDGZPVSA-N
XLogP4.81
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R,2S)-2-hydroxycyclohexyl]-1-[5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazin-7-yl]ethanone
CID 161155664
1-[5-[(2,4-difluorophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone
CID 162077679
1-[5-[(6-chloro-3-pyridinyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-(oxan-4-yl)ethanone
CID 157453371
5-[(4-fluoro-3-methoxyphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 138571611
4-[(4-bromophenyl)methyl]-N-cyclohexylpyrrolo[1,2-b]pyridazine-2-carboxamide
CID 146487751
1-[(4-bromophenyl)methyl]-N-(2-hydroxycyclohexyl)pyrrolo[3,2-b]pyridine-3-carboxamide
CID 123709235
2-(4-bromophenyl)-N-[(1S,2R)-2-hydroxycyclohexyl]acetamide
CID 94414749
2-[(1S,2S)-2-hydroxycyclohexyl]acetamide
CID 93495946
2-[2-(4-bromophenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 53411629
2-[[(4-bromophenyl)methyl-methylamino]methyl]cyclopentan-1-ol
CID 55094675
2-(4-bromophenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95325536
N-(1-benzylpyrazol-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]acetamide
CID 138048170

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone?
The IUPAC name of 1-[5-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone (CID 158054142) is 1-[5-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone.
What is the SMILES notation for 1-[5-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone?
The canonical SMILES for 1-[5-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone is O=C(C[C@H]1CCCC[C@@H]1O)c1cc(Cc2ccc(Br)cc2)c2cccnn12.
What is the InChIKey of 1-[5-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone?
The InChIKey is FJVKWIAUGQDAEP-IERDGZPVSA-N. The full InChI is InChI=1S/C22H23BrN2O2/c23-18-9-7-15(8-10-18)12-17-13-20(25-19(17)5-3-11-24-25)22(27)14-16-4-1-2-6-21(16)26/h3,5,7-11,13,16,21,26H,1-2,4,6,12,14H2/t16-,21+/m1/s1.
What are the key properties of 1-[5-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone?
1-[5-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone has a molecular weight of 427.34 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone is sourced from PubChem (CID 158054142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).