3-(3,5-difluorophenyl)-7-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4,6-dimethylpiperidin-2-yl]-4-[(3-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium

C41H43F4N6O2+ — CID 153397457

IUPAC3-(3,5-difluorophenyl)-7-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4,6-dimethylpiperidin-2-yl]-4-[(3-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium
SMILESCC1CC(C)(COc2ccnc3[nH]cc(-c4cc(F)cc(F)c4)c23)CC([n+]2ccc(OCC3CCNCC3C)c3c(-c4cc(F)cc(F)c4)c[nH]c32)N1
InChIInChI=1S/C41H42F4N6O2/c1-23-18-46-7-4-25(23)21-52-35-6-9-51(40-38(35)33(20-49-40)27-12-30(44)15-31(45)13-27)36-17-41(3,16-24(2)50-36)22-53-34-5-8-47-39-37(34)32(19-48-39)26-10-28(42)14-29(43)11-26/h5-6,8-15,19-20,23-25,36,46,50H,4,7,16-18,21-22H2,1-3H3,(H,47,48)/p+1
InChIKeyIDRWPEHZCNEWLL-UHFFFAOYSA-O
MW727.83 g/mol
LogP8.20
Rot. Bonds9

About 3-(3,5-difluorophenyl)-7-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4,6-dimethylpiperidin-2-yl]-4-[(3-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium

3-(3,5-difluorophenyl)-7-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4,6-dimethylpiperidin-2-yl]-4-[(3-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium (PubChem CID 153397457) has the molecular formula C41H43F4N6O2+ and a molecular weight of 727.83 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-7-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4,6-dimethylpiperidin-2-yl]-4-[(3-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-7-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4,6-dimethylpiperidin-2-yl]-4-[(3-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium
PubChem CID153397457
Molecular FormulaC41H43F4N6O2+
Molecular Weight727.83 g/mol
Exact Mass727.34
IUPAC Name3-(3,5-difluorophenyl)-7-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4,6-dimethylpiperidin-2-yl]-4-[(3-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium
SMILESCC1CC(C)(COc2ccnc3[nH]cc(-c4cc(F)cc(F)c4)c23)CC([n+]2ccc(OCC3CCNCC3C)c3c(-c4cc(F)cc(F)c4)c[nH]c32)N1
InChIInChI=1S/C41H42F4N6O2/c1-23-18-46-7-4-25(23)21-52-35-6-9-51(40-38(35)33(20-49-40)27-12-30(44)15-31(45)13-27)36-17-41(3,16-24(2)50-36)22-53-34-5-8-47-39-37(34)32(19-48-39)26-10-28(42)14-29(43)11-26/h5-6,8-15,19-20,23-25,36,46,50H,4,7,16-18,21-22H2,1-3H3,(H,47,48)/p+1
InChIKeyIDRWPEHZCNEWLL-UHFFFAOYSA-O
XLogP8.20
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.83
LogP ≤ 58.20
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-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4,6-dimethylpiperidin-2-yl]-4-[(3-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium with MolForge

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Related Compounds

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3-(3-fluoro-4-{[2-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy}phenyl)-1-[(4-fluorophenyl)methyl]urea (2a)
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2-(4-Fluoro-phenyl)-4-(3-methoxy-benzyloxy)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-ylamine
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4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
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4-butoxy-2-(4-fluorophenyl)-6-methoxy-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
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Hpk1-IN-27
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4-{[3'-Fluoro-4'-(1H-pyrrolo[2,3-b]pyridin-5-yl)biphenyl-2-yl]oxy}pyrimidin-2-amine
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2-(4-fluorophenyl)-4-(3-phenylpropoxy)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
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2-(4-fluorophenyl)-4-[(4-fluorophenyl)methoxy]-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 44341407
N-(4-morpholin-4-ylphenyl)-4-phenoxy-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
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5-[2-(methylamino)-4-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-7-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4,6-dimethylpiperidin-2-yl]-4-[(3-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium?
The IUPAC name of 3-(3,5-difluorophenyl)-7-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4,6-dimethylpiperidin-2-yl]-4-[(3-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium (CID 153397457) is 3-(3,5-difluorophenyl)-7-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4,6-dimethylpiperidin-2-yl]-4-[(3-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium.
What is the SMILES notation for 3-(3,5-difluorophenyl)-7-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4,6-dimethylpiperidin-2-yl]-4-[(3-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium?
The canonical SMILES for 3-(3,5-difluorophenyl)-7-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4,6-dimethylpiperidin-2-yl]-4-[(3-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium is CC1CC(C)(COc2ccnc3[nH]cc(-c4cc(F)cc(F)c4)c23)CC([n+]2ccc(OCC3CCNCC3C)c3c(-c4cc(F)cc(F)c4)c[nH]c32)N1.
What is the InChIKey of 3-(3,5-difluorophenyl)-7-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4,6-dimethylpiperidin-2-yl]-4-[(3-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium?
The InChIKey is IDRWPEHZCNEWLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H42F4N6O2/c1-23-18-46-7-4-25(23)21-52-35-6-9-51(40-38(35)33(20-49-40)27-12-30(44)15-31(45)13-27)36-17-41(3,16-24(2)50-36)22-53-34-5-8-47-39-37(34)32(19-48-39)26-10-28(42)14-29(43)11-26/h5-6,8-15,19-20,23-25,36,46,50H,4,7,16-18,21-22H2,1-3H3,(H,47,48)/p+1.
What are the key properties of 3-(3,5-difluorophenyl)-7-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4,6-dimethylpiperidin-2-yl]-4-[(3-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium?
3-(3,5-difluorophenyl)-7-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4,6-dimethylpiperidin-2-yl]-4-[(3-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium has a molecular weight of 727.83 g/mol, XLogP of 8.20, 9 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-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4,6-dimethylpiperidin-2-yl]-4-[(3-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium is sourced from PubChem (CID 153397457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).