1-[2-[(3,4-difluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

C42H32F3N12+ — CID 123251723

IUPAC1-[2-[(3,4-difluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cnc3[nH]cc(-c4cn(Cc5ccc(F)c(F)c5)[n+](-n5cc(-c6cnn(Cc7ccccc7F)c6)c6cc(-c7cnn(C)c7)cnc65)c4)c3c2)cn1
InChIInChI=1S/C42H32F3N12/c1-52-19-30(14-49-52)28-10-34-36(17-47-41(34)46-12-28)33-23-55(18-26-7-8-39(44)40(45)9-26)57(24-33)56-25-37(32-16-51-54(22-32)21-27-5-3-4-6-38(27)43)35-11-29(13-48-42(35)56)31-15-50-53(2)20-31/h3-17,19-20,22-25H,18,21H2,1-2H3,(H,46,47)/q+1
InChIKeyONNVTSKSEOIDEI-UHFFFAOYSA-N
MW761.80 g/mol
LogP7.16
Rot. Bonds9

About 1-[2-[(3,4-difluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

1-[2-[(3,4-difluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 123251723) has the molecular formula C42H32F3N12+ and a molecular weight of 761.80 g/mol. Its IUPAC name is 1-[2-[(3,4-difluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[2-[(3,4-difluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID123251723
Molecular FormulaC42H32F3N12+
Molecular Weight761.80 g/mol
Exact Mass761.28
IUPAC Name1-[2-[(3,4-difluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cnc3[nH]cc(-c4cn(Cc5ccc(F)c(F)c5)[n+](-n5cc(-c6cnn(Cc7ccccc7F)c6)c6cc(-c7cnn(C)c7)cnc65)c4)c3c2)cn1
InChIInChI=1S/C42H32F3N12/c1-52-19-30(14-49-52)28-10-34-36(17-47-41(34)46-12-28)33-23-55(18-26-7-8-39(44)40(45)9-26)57(24-33)56-25-37(32-16-51-54(22-32)21-27-5-3-4-6-38(27)43)35-11-29(13-48-42(35)56)31-15-50-53(2)20-31/h3-17,19-20,22-25H,18,21H2,1-2H3,(H,46,47)/q+1
InChIKeyONNVTSKSEOIDEI-UHFFFAOYSA-N
XLogP7.16
TPSA108.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.80
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2,5-Difluorobenzyl)-1h-Pyrazol-4-Yl]-5-(1-Methyl-1h-Pyrazol-4-Yl)-1h-Pyrrolo[2,3-B]pyridine
CID 71604335
3-[(3-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
CID 155289350
3-[(4-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
CID 155289351
US20230339900, Example 20
CID 162761031
3-(phenylmethyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
CID 155289348
3-[(2-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
CID 155289349
6-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 24871821
6-(1-Methyl-1H-pyrazol-4-yl)-3-(1H-pyrrolo[2,3-b]pyridine-3-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 59320262
3-(1-(2-fluorobenzyl)-1H-pyrazol-4-yl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 71818269
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 71818270
3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 71818271
3-[[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methyl]benzonitrile
CID 71818419

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,4-difluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[2-[(3,4-difluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 123251723) is 1-[2-[(3,4-difluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-[2-[(3,4-difluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[2-[(3,4-difluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is Cn1cc(-c2cnc3[nH]cc(-c4cn(Cc5ccc(F)c(F)c5)[n+](-n5cc(-c6cnn(Cc7ccccc7F)c6)c6cc(-c7cnn(C)c7)cnc65)c4)c3c2)cn1.
What is the InChIKey of 1-[2-[(3,4-difluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is ONNVTSKSEOIDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32F3N12/c1-52-19-30(14-49-52)28-10-34-36(17-47-41(34)46-12-28)33-23-55(18-26-7-8-39(44)40(45)9-26)57(24-33)56-25-37(32-16-51-54(22-32)21-27-5-3-4-6-38(27)43)35-11-29(13-48-42(35)56)31-15-50-53(2)20-31/h3-17,19-20,22-25H,18,21H2,1-2H3,(H,46,47)/q+1.
What are the key properties of 1-[2-[(3,4-difluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
1-[2-[(3,4-difluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 761.80 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,4-difluorophenyl)methyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-ium-1-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 123251723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).