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

C36H35FN6O2S — CID 90031300

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

3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine (PubChem CID 90031300) has the molecular formula C36H35FN6O2S and a molecular weight of 634.78 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)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-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine
• PubChem CID: 90031300
• Molecular Formula: C36H35FN6O2S
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.25
• IUPAC Name: 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCNCC5)cc4)cnc32)cc1
• InChI: InChI=1S/C36H35FN6O2S/c1-24-7-13-32(14-8-24)46(44,45)43-23-34(35-25(2)40-42(26(35)3)22-27-5-4-6-30(37)19-27)33-20-29(21-39-36(33)43)28-9-11-31(12-10-28)41-17-15-38-16-18-41/h4-14,19-21,23,38H,15-18,22H2,1-3H3
• InChIKey: DMBPXVVIUVBSHT-UHFFFAOYSA-N
• XLogP: 6.33
• 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	634.78
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
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-piperazin-1-ylphenyl)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-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine (CID 90031300) is 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)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-piperazin-1-ylphenyl)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-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCNCC5)cc4)cnc32)cc1.

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

The InChIKey is DMBPXVVIUVBSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN6O2S/c1-24-7-13-32(14-8-24)46(44,45)43-23-34(35-25(2)40-42(26(35)3)22-27-5-4-6-30(37)19-27)33-20-29(21-39-36(33)43)28-9-11-31(12-10-28)41-17-15-38-16-18-41/h4-14,19-21,23,38H,15-18,22H2,1-3H3.

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

3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine has a molecular weight of 634.78 g/mol, XLogP of 6.33, 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]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90031300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).