3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-[4-(2-phenylmethoxyethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine

C45H45FN6O3S — CID 90033534

About 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-[4-(2-phenylmethoxyethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine

3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-[4-(2-phenylmethoxyethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 90033534) has the molecular formula C45H45FN6O3S and a molecular weight of 768.96 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-[4-(2-phenylmethoxyethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-[4-(2-phenylmethoxyethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine
• PubChem CID: 90033534
• Molecular Formula: C45H45FN6O3S
• Molecular Weight: 768.96 g/mol
• Exact Mass: 768.33
• IUPAC Name: 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-[4-(2-phenylmethoxyethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCN(CCOCc6ccccc6)CC5)cc4)cnc32)cc1
• InChI: InChI=1S/C45H45FN6O3S/c1-32-12-18-41(19-13-32)56(53,54)52-30-43(44-33(2)48-51(34(44)3)29-36-10-7-11-39(46)26-36)42-27-38(28-47-45(42)52)37-14-16-40(17-15-37)50-22-20-49(21-23-50)24-25-55-31-35-8-5-4-6-9-35/h4-19,26-28,30H,20-25,29,31H2,1-3H3
• InChIKey: PJOFLKHYCOEKBN-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 85.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.96
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-[4-(2-phenylmethoxyethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-[4-(2-phenylmethoxyethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine (CID 90033534) is 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-[4-(2-phenylmethoxyethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-[4-(2-phenylmethoxyethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-[4-(2-phenylmethoxyethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCN(CCOCc6ccccc6)CC5)cc4)cnc32)cc1.

What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-[4-(2-phenylmethoxyethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine?

The InChIKey is PJOFLKHYCOEKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45FN6O3S/c1-32-12-18-41(19-13-32)56(53,54)52-30-43(44-33(2)48-51(34(44)3)29-36-10-7-11-39(46)26-36)42-27-38(28-47-45(42)52)37-14-16-40(17-15-37)50-22-20-49(21-23-50)24-25-55-31-35-8-5-4-6-9-35/h4-19,26-28,30H,20-25,29,31H2,1-3H3.

What are the key properties of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-[4-(2-phenylmethoxyethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine?

3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-[4-(2-phenylmethoxyethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 768.96 g/mol, XLogP of 8.26, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-[4-(2-phenylmethoxyethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90033534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).