3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridazin-3-yl]-4H-1,2,4-oxadiazol-5-one

C31H29ClFN7O5 — CID 167011340

IUPAC3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridazin-3-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5cc(-c6noc(=O)[nH]6)nnc5n4CC4CCO4)CC3)c2O1
InChIInChI=1S/C31H29ClFN7O5/c1-31(21-6-5-18(32)13-22(21)33)43-25-4-2-3-20(27(25)44-31)17-7-10-39(11-8-17)16-26-34-24-14-23(28-35-30(41)45-38-28)36-37-29(24)40(26)15-19-9-12-42-19/h2-6,13-14,17,19H,7-12,15-16H2,1H3,(H,35,38,41)
InChIKeyGSAJJVVPYQGKMG-UHFFFAOYSA-N
MW634.07 g/mol
LogP4.77
Rot. Bonds7

About 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridazin-3-yl]-4H-1,2,4-oxadiazol-5-one

3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridazin-3-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 167011340) has the molecular formula C31H29ClFN7O5 and a molecular weight of 634.07 g/mol. Its IUPAC name is 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridazin-3-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridazin-3-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID167011340
Molecular FormulaC31H29ClFN7O5
Molecular Weight634.07 g/mol
Exact Mass633.19
IUPAC Name3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridazin-3-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5cc(-c6noc(=O)[nH]6)nnc5n4CC4CCO4)CC3)c2O1
InChIInChI=1S/C31H29ClFN7O5/c1-31(21-6-5-18(32)13-22(21)33)43-25-4-2-3-20(27(25)44-31)17-7-10-39(11-8-17)16-26-34-24-14-23(28-35-30(41)45-38-28)36-37-29(24)40(26)15-19-9-12-42-19/h2-6,13-14,17,19H,7-12,15-16H2,1H3,(H,35,38,41)
InChIKeyGSAJJVVPYQGKMG-UHFFFAOYSA-N
XLogP4.77
TPSA133.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.07
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridazin-3-yl]-4H-1,2,4-oxadiazol-5-one 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

3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]-4H-1,2,4-oxadiazol-5-one
CID 174191288
5-[6-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridazin-3-yl]-1H-1,2,4-triazole-3-carbonitrile
CID 169090736
6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridazine-3-carbonitrile
CID 170428383
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 175941439
6-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine
CID 167011425
5-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1,2-oxazol-3-one
CID 167010073
3-fluoro-4-[(2S)-2-methyl-4-[1-[[7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
CID 169090796
3-fluoro-4-[2-methyl-4-[1-[[7-(oxetan-2-ylmethyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
CID 167011323
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 167011211
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 167009979
3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 169090550
2-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-1,3-oxazole-4-carboxylic acid
CID 166074652

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridazin-3-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridazin-3-yl]-4H-1,2,4-oxadiazol-5-one (CID 167011340) is 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridazin-3-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridazin-3-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridazin-3-yl]-4H-1,2,4-oxadiazol-5-one is CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5cc(-c6noc(=O)[nH]6)nnc5n4CC4CCO4)CC3)c2O1.
What is the InChIKey of 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridazin-3-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is GSAJJVVPYQGKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN7O5/c1-31(21-6-5-18(32)13-22(21)33)43-25-4-2-3-20(27(25)44-31)17-7-10-39(11-8-17)16-26-34-24-14-23(28-35-30(41)45-38-28)36-37-29(24)40(26)15-19-9-12-42-19/h2-6,13-14,17,19H,7-12,15-16H2,1H3,(H,35,38,41).
What are the key properties of 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridazin-3-yl]-4H-1,2,4-oxadiazol-5-one?
3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridazin-3-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 634.07 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridazin-3-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 167011340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).