3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride

C35H34ClFN6O2S — CID 90030756

About 3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride

3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride (PubChem CID 90030756) has the molecular formula C35H34ClFN6O2S and a molecular weight of 657.22 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride.

Molecular Properties

• Compound Name: 3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride
• PubChem CID: 90030756
• Molecular Formula: C35H34ClFN6O2S
• Molecular Weight: 657.22 g/mol
• Exact Mass: 656.21
• IUPAC Name: 3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCNCC5)cc4)cnc32)cc1.Cl
• InChI: InChI=1S/C35H33FN6O2S.ClH/c1-24-6-12-31(13-7-24)45(43,44)42-23-34(33-21-39-41(25(33)2)22-26-4-3-5-29(36)18-26)32-19-28(20-38-35(32)42)27-8-10-30(11-9-27)40-16-14-37-15-17-40;/h3-13,18-21,23,37H,14-17,22H2,1-2H3;1H
• InChIKey: ZUOGUDHRDMWSHZ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 85.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.22
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride?

The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride (CID 90030756) is 3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride.

What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride?

The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCNCC5)cc4)cnc32)cc1.Cl.

What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride?

The InChIKey is ZUOGUDHRDMWSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN6O2S.ClH/c1-24-6-12-31(13-7-24)45(43,44)42-23-34(33-21-39-41(25(33)2)22-26-4-3-5-29(36)18-26)32-19-28(20-38-35(32)42)27-8-10-30(11-9-27)40-16-14-37-15-17-40;/h3-13,18-21,23,37H,14-17,22H2,1-2H3;1H.

What are the key properties of 3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride?

3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride has a molecular weight of 657.22 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride is sourced from PubChem (CID 90030756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).