3,3-difluoropiperidine;3-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridine;ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzaldehyde

C69H64F4N14O3 — CID 157088310

IUPAC3,3-difluoropiperidine;3-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridine;ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzaldehyde
SMILESCCOC(=O)c1ccc(-n2c(C)nc3ccc(-c4ccncc4)nc32)cc1.Cc1nc2ccc(-c3ccncc3)nc2n1-c1ccc(C=O)cc1.Cc1nc2ccc(-c3ccncc3)nc2n1-c1ccc(CN2CCCC(F)(F)C2)cc1.FC1(F)CCCNC1
InChIInChI=1S/C24H23F2N5.C21H18N4O2.C19H14N4O.C5H9F2N/c1-17-28-22-8-7-21(19-9-12-27-13-10-19)29-23(22)31(17)20-5-3-18(4-6-20)15-30-14-2-11-24(25,26)16-30;1-3-27-21(26)16-4-6-17(7-5-16)25-14(2)23-19-9-8-18(24-20(19)25)15-10-12-22-13-11-15;1-13-21-18-7-6-17(15-8-10-20-11-9-15)22-19(18)23(13)16-4-2-14(12-24)3-5-16;6-5(7)2-1-3-8-4-5/h3-10,12-13H,2,11,14-16H2,1H3;4-13H,3H2,1-2H3;2-12H,1H3;8H,1-4H2
InChIKeyAEIUUEKPQXCZBH-UHFFFAOYSA-N
MW1213.36 g/mol
LogP13.60
Rot. Bonds11

About 3,3-difluoropiperidine;3-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridine;ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzaldehyde

3,3-difluoropiperidine;3-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridine;ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzaldehyde (PubChem CID 157088310) has the molecular formula C69H64F4N14O3 and a molecular weight of 1213.36 g/mol. Its IUPAC name is 3,3-difluoropiperidine;3-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridine;ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzaldehyde.

Molecular Properties

Compound Name3,3-difluoropiperidine;3-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridine;ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzaldehyde
PubChem CID157088310
Molecular FormulaC69H64F4N14O3
Molecular Weight1213.36 g/mol
Exact Mass1212.52
IUPAC Name3,3-difluoropiperidine;3-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridine;ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzaldehyde
SMILESCCOC(=O)c1ccc(-n2c(C)nc3ccc(-c4ccncc4)nc32)cc1.Cc1nc2ccc(-c3ccncc3)nc2n1-c1ccc(C=O)cc1.Cc1nc2ccc(-c3ccncc3)nc2n1-c1ccc(CN2CCCC(F)(F)C2)cc1.FC1(F)CCCNC1
InChIInChI=1S/C24H23F2N5.C21H18N4O2.C19H14N4O.C5H9F2N/c1-17-28-22-8-7-21(19-9-12-27-13-10-19)29-23(22)31(17)20-5-3-18(4-6-20)15-30-14-2-11-24(25,26)16-30;1-3-27-21(26)16-4-6-17(7-5-16)25-14(2)23-19-9-8-18(24-20(19)25)15-10-12-22-13-11-15;1-13-21-18-7-6-17(15-8-10-20-11-9-15)22-19(18)23(13)16-4-2-14(12-24)3-5-16;6-5(7)2-1-3-8-4-5/h3-10,12-13H,2,11,14-16H2,1H3;4-13H,3H2,1-2H3;2-12H,1H3;8H,1-4H2
InChIKeyAEIUUEKPQXCZBH-UHFFFAOYSA-N
XLogP13.60
TPSA189.44 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.36
LogP ≤ 513.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3,3-difluoropiperidine;3-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridine;ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzaldehyde 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

Ethyl 4-[[2-[4-(2-ethylimidazo[4,5-b]pyridin-3-yl)phenyl]acetyl]amino]benzoate
CID 16022221
methyl 3-((4-(2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl)benzyl)carbamoyl)-4-fluorobenzoate
CID 176268110
methyl 3-((4-(2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl)benzyl)carbamoyl)-5-fluorobenzoate
CID 176268123
Methyl 2-[3-(cyclohexylamino)-2-(2-fluorophenyl)imidazo[1,2-a]pyridin-8-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate
CID 71664871
Ethyl 4-[(3-{2-cyclopentyl-3H-imidazo[4,5-B]pyridin-3-YL}pyrrolidine-1-carbonyl)amino]benzoate
CID 53186909
Ethyl 4-[(3-{2-ethyl-3H-imidazo[4,5-B]pyridin-3-YL}pyrrolidine-1-carbonyl)amino]benzoate
CID 53186916
Ethyl 4-[(3-{3-ethyl-3H-imidazo[4,5-B]pyridin-2-YL}pyrrolidine-1-carbonyl)amino]benzoate
CID 53191246
Ethyl 1-[2-[4-(2-amino-4-ethoxycarbonylphenyl)piperazin-1-yl]ethyl]-2-[4-[5-(4-fluorophenyl)-3-pyridinyl]phenyl]benzimidazole-5-carboxylate
CID 102365740
Ethyl 1-[2-[4-(2-amino-4-ethoxycarbonyl-phenyl)piperazin-1-yl]ethyl]-2-[5-(4-fluorophenyl)-3-pyridyl]benzimidazole-5-carboxylate
CID 129902293
Methyl 1-[5-[(3-fluoropyridin-4-yl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
CID 24751231
Methyl 1-[5-[(3-methylpyridin-4-yl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
CID 24751232
Methyl 1-[5-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
CID 24751233

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoropiperidine;3-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridine;ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzaldehyde?
The IUPAC name of 3,3-difluoropiperidine;3-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridine;ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzaldehyde (CID 157088310) is 3,3-difluoropiperidine;3-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridine;ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzaldehyde.
What is the SMILES notation for 3,3-difluoropiperidine;3-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridine;ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzaldehyde?
The canonical SMILES for 3,3-difluoropiperidine;3-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridine;ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzaldehyde is CCOC(=O)c1ccc(-n2c(C)nc3ccc(-c4ccncc4)nc32)cc1.Cc1nc2ccc(-c3ccncc3)nc2n1-c1ccc(C=O)cc1.Cc1nc2ccc(-c3ccncc3)nc2n1-c1ccc(CN2CCCC(F)(F)C2)cc1.FC1(F)CCCNC1.
What is the InChIKey of 3,3-difluoropiperidine;3-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridine;ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzaldehyde?
The InChIKey is AEIUUEKPQXCZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5.C21H18N4O2.C19H14N4O.C5H9F2N/c1-17-28-22-8-7-21(19-9-12-27-13-10-19)29-23(22)31(17)20-5-3-18(4-6-20)15-30-14-2-11-24(25,26)16-30;1-3-27-21(26)16-4-6-17(7-5-16)25-14(2)23-19-9-8-18(24-20(19)25)15-10-12-22-13-11-15;1-13-21-18-7-6-17(15-8-10-20-11-9-15)22-19(18)23(13)16-4-2-14(12-24)3-5-16;6-5(7)2-1-3-8-4-5/h3-10,12-13H,2,11,14-16H2,1H3;4-13H,3H2,1-2H3;2-12H,1H3;8H,1-4H2.
What are the key properties of 3,3-difluoropiperidine;3-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridine;ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzaldehyde?
3,3-difluoropiperidine;3-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridine;ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzaldehyde has a molecular weight of 1213.36 g/mol, XLogP of 13.60, 11 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoropiperidine;3-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridine;ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzaldehyde is sourced from PubChem (CID 157088310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).