methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate

C31H32ClFN4O5 — CID 146609035

IUPACmethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate
SMILESCOCCn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)nc2ncc(C(=O)OC)cc21
InChIInChI=1S/C31H32ClFN4O5/c1-31(23-8-7-21(32)16-24(23)33)41-26-6-4-5-22(28(26)42-31)19-9-11-36(12-10-19)18-27-35-29-25(37(27)13-14-39-2)15-20(17-34-29)30(38)40-3/h4-8,15-17,19H,9-14,18H2,1-3H3
InChIKeyLCFHDBIILYUPHJ-UHFFFAOYSA-N
MW595.07 g/mol
LogP5.68
Rot. Bonds8

About methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate

methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate (PubChem CID 146609035) has the molecular formula C31H32ClFN4O5 and a molecular weight of 595.07 g/mol. Its IUPAC name is methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate
PubChem CID146609035
Molecular FormulaC31H32ClFN4O5
Molecular Weight595.07 g/mol
Exact Mass594.20
IUPAC Namemethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate
SMILESCOCCn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)nc2ncc(C(=O)OC)cc21
InChIInChI=1S/C31H32ClFN4O5/c1-31(23-8-7-21(32)16-24(23)33)41-26-6-4-5-22(28(26)42-31)19-9-11-36(12-10-19)18-27-35-29-25(37(27)13-14-39-2)15-20(17-34-29)30(38)40-3/h4-8,15-17,19H,9-14,18H2,1-3H3
InChIKeyLCFHDBIILYUPHJ-UHFFFAOYSA-N
XLogP5.68
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.07
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate with MolForge

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Related Compounds

5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine
CID 175203802
methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate
CID 146609018
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid
CID 146609169
lithium;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid;methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;tetrahexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-hentriacontayne;hydroxide
CID 161364168
2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 153295689
(E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylimidazol-4-yl]prop-2-enoic acid
CID 168817241
3-[(Z)-3-amino-4-[amino(methyl)amino]but-3-enyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 155725121
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzimidazole-5-carboxylic acid
CID 146609094
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-imino-2-[methanimidoyl(2-methoxyethyl)amino]ethyl]benzimidazole-5-carboxylic acid
CID 155326023
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
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 146609000
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate?
The IUPAC name of methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate (CID 146609035) is methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate is COCCn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)nc2ncc(C(=O)OC)cc21.
What is the InChIKey of methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate?
The InChIKey is LCFHDBIILYUPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN4O5/c1-31(23-8-7-21(32)16-24(23)33)41-26-6-4-5-22(28(26)42-31)19-9-11-36(12-10-19)18-27-35-29-25(37(27)13-14-39-2)15-20(17-34-29)30(38)40-3/h4-8,15-17,19H,9-14,18H2,1-3H3.
What are the key properties of methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate?
methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate has a molecular weight of 595.07 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate is sourced from PubChem (CID 146609035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).