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

C40H43F2N6O3+ — CID 153397514

IUPAC[2-[3-(3,5-difluorophenyl)-4-[(2-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxymethyl]piperidin-4-yl]methanol
SMILESCC1CC(COc2cc[n+](C3CC(CO)(COc4ccnc5[nH]cc(-c6ccccc6)c45)CCN3)c3[nH]cc(-c4cc(F)cc(F)c4)c23)CCN1
InChIInChI=1S/C40H42F2N6O3/c1-25-15-26(7-11-43-25)22-50-34-9-14-48(39-37(34)32(21-47-39)28-16-29(41)18-30(42)17-28)35-19-40(23-49,10-13-44-35)24-51-33-8-12-45-38-36(33)31(20-46-38)27-5-3-2-4-6-27/h2-6,8-9,12,14,16-18,20-21,25-26,35,43-44,49H,7,10-11,13,15,19,22-24H2,1H3,(H,45,46)/p+1
InChIKeySJYGPIHEAIHSTK-UHFFFAOYSA-O
MW693.82 g/mol
LogP6.65
Rot. Bonds10

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

[2-[3-(3,5-difluorophenyl)-4-[(2-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxymethyl]piperidin-4-yl]methanol (PubChem CID 153397514) has the molecular formula C40H43F2N6O3+ and a molecular weight of 693.82 g/mol. Its IUPAC name is [2-[3-(3,5-difluorophenyl)-4-[(2-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxymethyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[2-[3-(3,5-difluorophenyl)-4-[(2-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxymethyl]piperidin-4-yl]methanol
PubChem CID153397514
Molecular FormulaC40H43F2N6O3+
Molecular Weight693.82 g/mol
Exact Mass693.34
IUPAC Name[2-[3-(3,5-difluorophenyl)-4-[(2-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxymethyl]piperidin-4-yl]methanol
SMILESCC1CC(COc2cc[n+](C3CC(CO)(COc4ccnc5[nH]cc(-c6ccccc6)c45)CCN3)c3[nH]cc(-c4cc(F)cc(F)c4)c23)CCN1
InChIInChI=1S/C40H42F2N6O3/c1-25-15-26(7-11-43-25)22-50-34-9-14-48(39-37(34)32(21-47-39)28-16-29(41)18-30(42)17-28)35-19-40(23-49,10-13-44-35)24-51-33-8-12-45-38-36(33)31(20-46-38)27-5-3-2-4-6-27/h2-6,8-9,12,14,16-18,20-21,25-26,35,43-44,49H,7,10-11,13,15,19,22-24H2,1H3,(H,45,46)/p+1
InChIKeySJYGPIHEAIHSTK-UHFFFAOYSA-O
XLogP6.65
TPSA111.10 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.82
LogP ≤ 56.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,5-difluorophenyl)-4-[(2-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxymethyl]piperidin-4-yl]methanol?
The IUPAC name of [2-[3-(3,5-difluorophenyl)-4-[(2-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxymethyl]piperidin-4-yl]methanol (CID 153397514) is [2-[3-(3,5-difluorophenyl)-4-[(2-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxymethyl]piperidin-4-yl]methanol.
What is the SMILES notation for [2-[3-(3,5-difluorophenyl)-4-[(2-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxymethyl]piperidin-4-yl]methanol?
The canonical SMILES for [2-[3-(3,5-difluorophenyl)-4-[(2-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxymethyl]piperidin-4-yl]methanol is CC1CC(COc2cc[n+](C3CC(CO)(COc4ccnc5[nH]cc(-c6ccccc6)c45)CCN3)c3[nH]cc(-c4cc(F)cc(F)c4)c23)CCN1.
What is the InChIKey of [2-[3-(3,5-difluorophenyl)-4-[(2-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxymethyl]piperidin-4-yl]methanol?
The InChIKey is SJYGPIHEAIHSTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H42F2N6O3/c1-25-15-26(7-11-43-25)22-50-34-9-14-48(39-37(34)32(21-47-39)28-16-29(41)18-30(42)17-28)35-19-40(23-49,10-13-44-35)24-51-33-8-12-45-38-36(33)31(20-46-38)27-5-3-2-4-6-27/h2-6,8-9,12,14,16-18,20-21,25-26,35,43-44,49H,7,10-11,13,15,19,22-24H2,1H3,(H,45,46)/p+1.
What are the key properties of [2-[3-(3,5-difluorophenyl)-4-[(2-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxymethyl]piperidin-4-yl]methanol?
[2-[3-(3,5-difluorophenyl)-4-[(2-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxymethyl]piperidin-4-yl]methanol has a molecular weight of 693.82 g/mol, XLogP of 6.65, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3,5-difluorophenyl)-4-[(2-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxymethyl]piperidin-4-yl]methanol is sourced from PubChem (CID 153397514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).