2-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenoxy]-N,N-dimethylethanamine

C36H36FN5O3S — CID 118524076

About 2-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenoxy]-N,N-dimethylethanamine

2-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 118524076) has the molecular formula C36H36FN5O3S and a molecular weight of 637.78 g/mol. Its IUPAC name is 2-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenoxy]-N,N-dimethylethanamine
• PubChem CID: 118524076
• Molecular Formula: C36H36FN5O3S
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.25
• IUPAC Name: 2-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenoxy]-N,N-dimethylethanamine
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(OCCN(C)C)cc4)cnc32)cc1
• InChI: InChI=1S/C36H36FN5O3S/c1-24-9-15-32(16-10-24)46(43,44)42-23-34(35-25(2)39-41(26(35)3)22-27-7-6-8-30(37)19-27)33-20-29(21-38-36(33)42)28-11-13-31(14-12-28)45-18-17-40(4)5/h6-16,19-21,23H,17-18,22H2,1-5H3
• InChIKey: MBPLMIMYRAZMOL-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 82.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenoxy]-N,N-dimethylethanamine?

The IUPAC name of 2-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenoxy]-N,N-dimethylethanamine (CID 118524076) is 2-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenoxy]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenoxy]-N,N-dimethylethanamine?

The canonical SMILES for 2-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenoxy]-N,N-dimethylethanamine is Cc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(OCCN(C)C)cc4)cnc32)cc1.

What is the InChIKey of 2-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenoxy]-N,N-dimethylethanamine?

The InChIKey is MBPLMIMYRAZMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN5O3S/c1-24-9-15-32(16-10-24)46(43,44)42-23-34(35-25(2)39-41(26(35)3)22-27-7-6-8-30(37)19-27)33-20-29(21-38-36(33)42)28-11-13-31(14-12-28)45-18-17-40(4)5/h6-16,19-21,23H,17-18,22H2,1-5H3.

What are the key properties of 2-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenoxy]-N,N-dimethylethanamine?

2-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 637.78 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 118524076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).