3-(3,5-difluorophenyl)-7-[4-[[3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-(2-piperidin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium

C41H41F6N6O2+ — CID 147055877

IUPAC3-(3,5-difluorophenyl)-7-[4-[[3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-(2-piperidin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium
SMILESCC1(COc2ccnc3[nH]cc(-c4cc(F)cc(OC(F)(F)F)c4)c23)CCNC([n+]2ccc(CCC3CCNCC3)c3c(-c4cc(F)cc(F)c4)c[nH]c32)C1
InChIInChI=1S/C41H40F6N6O2/c1-40(23-54-34-6-11-50-38-37(34)33(21-51-38)27-16-30(44)19-31(17-27)55-41(45,46)47)8-12-49-35(20-40)53-13-7-25(3-2-24-4-9-48-10-5-24)36-32(22-52-39(36)53)26-14-28(42)18-29(43)15-26/h6-7,11,13-19,21-22,24,35,48-49H,2-5,8-10,12,20,23H2,1H3,(H,50,51)/p+1
InChIKeyJJEOJZHDKZCVPT-UHFFFAOYSA-O
MW763.81 g/mol
LogP8.88
Rot. Bonds10

About 3-(3,5-difluorophenyl)-7-[4-[[3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-(2-piperidin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium

3-(3,5-difluorophenyl)-7-[4-[[3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-(2-piperidin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium (PubChem CID 147055877) has the molecular formula C41H41F6N6O2+ and a molecular weight of 763.81 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-7-[4-[[3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-(2-piperidin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-7-[4-[[3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-(2-piperidin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium
PubChem CID147055877
Molecular FormulaC41H41F6N6O2+
Molecular Weight763.81 g/mol
Exact Mass763.32
IUPAC Name3-(3,5-difluorophenyl)-7-[4-[[3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-(2-piperidin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium
SMILESCC1(COc2ccnc3[nH]cc(-c4cc(F)cc(OC(F)(F)F)c4)c23)CCNC([n+]2ccc(CCC3CCNCC3)c3c(-c4cc(F)cc(F)c4)c[nH]c32)C1
InChIInChI=1S/C41H40F6N6O2/c1-40(23-54-34-6-11-50-38-37(34)33(21-51-38)27-16-30(44)19-31(17-27)55-41(45,46)47)8-12-49-35(20-40)53-13-7-25(3-2-24-4-9-48-10-5-24)36-32(22-52-39(36)53)26-14-28(42)18-29(43)15-26/h6-7,11,13-19,21-22,24,35,48-49H,2-5,8-10,12,20,23H2,1H3,(H,50,51)/p+1
InChIKeyJJEOJZHDKZCVPT-UHFFFAOYSA-O
XLogP8.88
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.81
LogP ≤ 58.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(3,5-difluorophenyl)-7-[4-[[3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-(2-piperidin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium 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

6-Amino-2-(4-fluorophenyl)-4-benzyloxy-3-(4-pyridyl)-1h-pyrrolo[2,3-b]pyridine
CID 10386848
2-(4-Fluoro-phenyl)-4-(3-methoxy-benzyloxy)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-ylamine
CID 10789231
4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 10833355
4-butoxy-2-(4-fluorophenyl)-6-methoxy-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 44341384
3-(2-morpholin-4-ylethoxy)-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline
CID 60154736
2-(4-fluorophenyl)-4-(3-phenylpropoxy)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 10694315
2-(4-fluorophenyl)-4-[(4-fluorophenyl)methoxy]-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 44341407
N'-(5-ethyl-9-methoxy-11-methyl-6H-indolo[2,3-b][1,6]naphthyridin-5-ium-1-yl)-N-[3-[(5-ethyl-9-methoxy-11-methyl-6H-indolo[2,3-b][1,6]naphthyridin-5-ium-1-yl)amino]propyl]propane-1,3-diamine
CID 44438255
N-(4-morpholin-4-ylphenyl)-4-phenoxy-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 155526544
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-piperidin-4-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide
CID 59362361
1-[(3,4-difluorophenyl)methyl]-N-[[3-(1-methylpiperidin-4-yl)oxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide
CID 59362722
5-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridine
CID 90310668

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-7-[4-[[3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-(2-piperidin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium?
The IUPAC name of 3-(3,5-difluorophenyl)-7-[4-[[3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-(2-piperidin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium (CID 147055877) is 3-(3,5-difluorophenyl)-7-[4-[[3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-(2-piperidin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium.
What is the SMILES notation for 3-(3,5-difluorophenyl)-7-[4-[[3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-(2-piperidin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium?
The canonical SMILES for 3-(3,5-difluorophenyl)-7-[4-[[3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-(2-piperidin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium is CC1(COc2ccnc3[nH]cc(-c4cc(F)cc(OC(F)(F)F)c4)c23)CCNC([n+]2ccc(CCC3CCNCC3)c3c(-c4cc(F)cc(F)c4)c[nH]c32)C1.
What is the InChIKey of 3-(3,5-difluorophenyl)-7-[4-[[3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-(2-piperidin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium?
The InChIKey is JJEOJZHDKZCVPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H40F6N6O2/c1-40(23-54-34-6-11-50-38-37(34)33(21-51-38)27-16-30(44)19-31(17-27)55-41(45,46)47)8-12-49-35(20-40)53-13-7-25(3-2-24-4-9-48-10-5-24)36-32(22-52-39(36)53)26-14-28(42)18-29(43)15-26/h6-7,11,13-19,21-22,24,35,48-49H,2-5,8-10,12,20,23H2,1H3,(H,50,51)/p+1.
What are the key properties of 3-(3,5-difluorophenyl)-7-[4-[[3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-(2-piperidin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium?
3-(3,5-difluorophenyl)-7-[4-[[3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-(2-piperidin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium has a molecular weight of 763.81 g/mol, XLogP of 8.88, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-7-[4-[[3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-(2-piperidin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium is sourced from PubChem (CID 147055877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).