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

C34H32ClFN6O2S — CID 90031180

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

3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride (PubChem CID 90031180) has the molecular formula C34H32ClFN6O2S and a molecular weight of 643.19 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride.

Molecular Properties

• Compound Name: 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride
• PubChem CID: 90031180
• Molecular Formula: C34H32ClFN6O2S
• Molecular Weight: 643.19 g/mol
• Exact Mass: 642.20
• IUPAC Name: 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4cccc(N5CCNCC5)c4)cnc32)cc1.Cl
• InChI: InChI=1S/C34H31FN6O2S.ClH/c1-24-8-10-31(11-9-24)44(42,43)41-23-33(28-20-38-40(22-28)21-25-4-2-6-29(35)16-25)32-18-27(19-37-34(32)41)26-5-3-7-30(17-26)39-14-12-36-13-15-39;/h2-11,16-20,22-23,36H,12-15,21H2,1H3;1H
• InChIKey: UDZPGPQSEOZUIH-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 85.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.19
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride (CID 90031180) is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride.

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

The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4cccc(N5CCNCC5)c4)cnc32)cc1.Cl.

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

The InChIKey is UDZPGPQSEOZUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O2S.ClH/c1-24-8-10-31(11-9-24)44(42,43)41-23-33(28-20-38-40(22-28)21-25-4-2-6-29(35)16-25)32-18-27(19-37-34(32)41)26-5-3-7-30(17-26)39-14-12-36-13-15-39;/h2-11,16-20,22-23,36H,12-15,21H2,1H3;1H.

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

3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride has a molecular weight of 643.19 g/mol, XLogP of 6.13, 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]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride is sourced from PubChem (CID 90031180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).