5-[1-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

C34H35FN8 — CID 166507202

About 5-[1-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

5-[1-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 166507202) has the molecular formula C34H35FN8 and a molecular weight of 574.71 g/mol. Its IUPAC name is 5-[1-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-[1-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 166507202
• Molecular Formula: C34H35FN8
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.30
• IUPAC Name: 5-[1-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: CCc1ccc(CN2CCN(Cn3cc(-c4cnc5[nH]cc(-c6cnn(Cc7cccc(F)c7)c6)c5c4)cn3)CC2)cc1
• InChI: InChI=1S/C34H35FN8/c1-2-25-6-8-26(9-7-25)20-40-10-12-41(13-11-40)24-43-22-29(17-39-43)28-15-32-33(19-37-34(32)36-16-28)30-18-38-42(23-30)21-27-4-3-5-31(35)14-27/h3-9,14-19,22-23H,2,10-13,20-21,24H2,1H3,(H,36,37)
• InChIKey: XUHHZULQCVZNCJ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 70.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 5-[1-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 166507202) is 5-[1-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 5-[1-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 5-[1-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is CCc1ccc(CN2CCN(Cn3cc(-c4cnc5[nH]cc(-c6cnn(Cc7cccc(F)c7)c6)c5c4)cn3)CC2)cc1.

What is the InChIKey of 5-[1-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is XUHHZULQCVZNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8/c1-2-25-6-8-26(9-7-25)20-40-10-12-41(13-11-40)24-43-22-29(17-39-43)28-15-32-33(19-37-34(32)36-16-28)30-18-38-42(23-30)21-27-4-3-5-31(35)14-27/h3-9,14-19,22-23H,2,10-13,20-21,24H2,1H3,(H,36,37).

What are the key properties of 5-[1-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

5-[1-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 574.71 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 166507202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).