3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(2-methoxypropyl)imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C32H30ClF4N7O4 — CID 170428011

IUPAC3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(2-methoxypropyl)imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCOC(C)Cn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)nc2cc(-c3noc(C(F)(F)F)n3)nnc21
InChIInChI=1S/C32H30ClF4N7O4/c1-17(45-3)15-44-26(38-24-14-23(40-41-29(24)44)28-39-30(48-42-28)32(35,36)37)16-43-11-9-18(10-12-43)20-5-4-6-25-27(20)47-31(2,46-25)21-8-7-19(33)13-22(21)34/h4-8,13-14,17-18H,9-12,15-16H2,1-3H3
InChIKeyDPVWVGKBIOTKFE-UHFFFAOYSA-N
MW688.08 g/mol
LogP6.75
Rot. Bonds8

About 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(2-methoxypropyl)imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(2-methoxypropyl)imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 170428011) has the molecular formula C32H30ClF4N7O4 and a molecular weight of 688.08 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-(2-methoxypropyl)imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(2-methoxypropyl)imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID170428011
Molecular FormulaC32H30ClF4N7O4
Molecular Weight688.08 g/mol
Exact Mass687.20
IUPAC Name3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(2-methoxypropyl)imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCOC(C)Cn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)nc2cc(-c3noc(C(F)(F)F)n3)nnc21
InChIInChI=1S/C32H30ClF4N7O4/c1-17(45-3)15-44-26(38-24-14-23(40-41-29(24)44)28-39-30(48-42-28)32(35,36)37)16-43-11-9-18(10-12-43)20-5-4-6-25-27(20)47-31(2,46-25)21-8-7-19(33)13-22(21)34/h4-8,13-14,17-18H,9-12,15-16H2,1-3H3
InChIKeyDPVWVGKBIOTKFE-UHFFFAOYSA-N
XLogP6.75
TPSA113.45 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.08
LogP ≤ 56.75
H-Bond Donors ≤ 50
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-(2-methoxypropyl)imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

6-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-[(2R)-2-methoxypropyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine
CID 169090787
6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(2-methoxypropyl)imidazo[4,5-c]pyridazine-3-carboxylic acid
CID 170428215
6-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(2-methoxypropyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine
CID 170427958
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxypropyl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine
CID 167011125
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
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
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
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-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2R)-2-methoxypropyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 168817212
3-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridazine
CID 176739416

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-(2-methoxypropyl)imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(2-methoxypropyl)imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 170428011) is 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(2-methoxypropyl)imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
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-(2-methoxypropyl)imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(2-methoxypropyl)imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is COC(C)Cn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)nc2cc(-c3noc(C(F)(F)F)n3)nnc21.
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-(2-methoxypropyl)imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is DPVWVGKBIOTKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF4N7O4/c1-17(45-3)15-44-26(38-24-14-23(40-41-29(24)44)28-39-30(48-42-28)32(35,36)37)16-43-11-9-18(10-12-43)20-5-4-6-25-27(20)47-31(2,46-25)21-8-7-19(33)13-22(21)34/h4-8,13-14,17-18H,9-12,15-16H2,1-3H3.
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-(2-methoxypropyl)imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(2-methoxypropyl)imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 688.08 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 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-(2-methoxypropyl)imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 170428011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).