3-fluoro-4-[4-[1-[[3-(2-methoxypropyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile

C33H32FN7O5 — CID 167011363

IUPAC3-fluoro-4-[4-[1-[[3-(2-methoxypropyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile
SMILESCOC(C)Cn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(C#N)cc3F)O4)CC2)nc2cc(-c3noc(=O)[nH]3)ncc21
InChIInChI=1S/C33H32FN7O5/c1-19(43-3)17-41-27-16-36-26(31-38-32(42)46-39-31)14-25(27)37-29(41)18-40-11-9-21(10-12-40)22-5-4-6-28-30(22)45-33(2,44-28)23-8-7-20(15-35)13-24(23)34/h4-8,13-14,16,19,21H,9-12,17-18H2,1-3H3,(H,38,39,42)
InChIKeyBDALCQMUUSGXOX-UHFFFAOYSA-N
MW625.66 g/mol
LogP4.84
Rot. Bonds8

About 3-fluoro-4-[4-[1-[[3-(2-methoxypropyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile

3-fluoro-4-[4-[1-[[3-(2-methoxypropyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile (PubChem CID 167011363) has the molecular formula C33H32FN7O5 and a molecular weight of 625.66 g/mol. Its IUPAC name is 3-fluoro-4-[4-[1-[[3-(2-methoxypropyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-[1-[[3-(2-methoxypropyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile
PubChem CID167011363
Molecular FormulaC33H32FN7O5
Molecular Weight625.66 g/mol
Exact Mass625.24
IUPAC Name3-fluoro-4-[4-[1-[[3-(2-methoxypropyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile
SMILESCOC(C)Cn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(C#N)cc3F)O4)CC2)nc2cc(-c3noc(=O)[nH]3)ncc21
InChIInChI=1S/C33H32FN7O5/c1-19(43-3)17-41-27-16-36-26(31-38-32(42)46-39-31)14-25(27)37-29(41)18-40-11-9-21(10-12-40)22-5-4-6-28-30(22)45-33(2,44-28)23-8-7-20(15-35)13-24(23)34/h4-8,13-14,16,19,21H,9-12,17-18H2,1-3H3,(H,38,39,42)
InChIKeyBDALCQMUUSGXOX-UHFFFAOYSA-N
XLogP4.84
TPSA144.32 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.66
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-fluoro-4-[4-[1-[[3-(2-methoxypropyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile with MolForge

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Related Compounds

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
4-[4-[1-[[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
CID 167011328
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
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
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
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
2-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 167137630
3-fluoro-4-[2-methyl-4-[1-[[4-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
CID 175721802
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
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
3-fluoro-4-[2-methyl-4-[1-[[6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
CID 167010213

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[1-[[3-(2-methoxypropyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-[1-[[3-(2-methoxypropyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile (CID 167011363) is 3-fluoro-4-[4-[1-[[3-(2-methoxypropyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-[1-[[3-(2-methoxypropyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-[1-[[3-(2-methoxypropyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile is COC(C)Cn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(C#N)cc3F)O4)CC2)nc2cc(-c3noc(=O)[nH]3)ncc21.
What is the InChIKey of 3-fluoro-4-[4-[1-[[3-(2-methoxypropyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile?
The InChIKey is BDALCQMUUSGXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O5/c1-19(43-3)17-41-27-16-36-26(31-38-32(42)46-39-31)14-25(27)37-29(41)18-40-11-9-21(10-12-40)22-5-4-6-28-30(22)45-33(2,44-28)23-8-7-20(15-35)13-24(23)34/h4-8,13-14,16,19,21H,9-12,17-18H2,1-3H3,(H,38,39,42).
What are the key properties of 3-fluoro-4-[4-[1-[[3-(2-methoxypropyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile?
3-fluoro-4-[4-[1-[[3-(2-methoxypropyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile has a molecular weight of 625.66 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[1-[[3-(2-methoxypropyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile is sourced from PubChem (CID 167011363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).