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

C37H37FN6O2S — CID 118524100

About 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 118524100) has the molecular formula C37H37FN6O2S and a molecular weight of 648.81 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine
• PubChem CID: 118524100
• Molecular Formula: C37H37FN6O2S
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.27
• IUPAC Name: 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCN(C)CC5)cc4)cnc32)cc1
• InChI: InChI=1S/C37H37FN6O2S/c1-25-8-14-33(15-9-25)47(45,46)44-24-35(36-26(2)40-43(27(36)3)23-28-6-5-7-31(38)20-28)34-21-30(22-39-37(34)44)29-10-12-32(13-11-29)42-18-16-41(4)17-19-42/h5-15,20-22,24H,16-19,23H2,1-4H3
• InChIKey: FNYUYNBUARMEFT-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 76.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-methylpiperazin-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-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine (CID 118524100) is 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCN(C)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-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine?

The InChIKey is FNYUYNBUARMEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN6O2S/c1-25-8-14-33(15-9-25)47(45,46)44-24-35(36-26(2)40-43(27(36)3)23-28-6-5-7-31(38)20-28)34-21-30(22-39-37(34)44)29-10-12-32(13-11-29)42-18-16-41(4)17-19-42/h5-15,20-22,24H,16-19,23H2,1-4H3.

What are the key properties of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 648.81 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 118524100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).