4-N,4-N-dibenzyl-2,6-difluoro-1-N-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzene-1,4-diamine

C35H30F2N4O2S — CID 135061644

About 4-N,4-N-dibenzyl-2,6-difluoro-1-N-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzene-1,4-diamine

4-N,4-N-dibenzyl-2,6-difluoro-1-N-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzene-1,4-diamine (PubChem CID 135061644) has the molecular formula C35H30F2N4O2S and a molecular weight of 608.71 g/mol. Its IUPAC name is 4-N,4-N-dibenzyl-2,6-difluoro-1-N-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N,4-N-dibenzyl-2,6-difluoro-1-N-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzene-1,4-diamine
• PubChem CID: 135061644
• Molecular Formula: C35H30F2N4O2S
• Molecular Weight: 608.71 g/mol
• Exact Mass: 608.21
• IUPAC Name: 4-N,4-N-dibenzyl-2,6-difluoro-1-N-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzene-1,4-diamine
• SMILES: Cc1ccc(S(=O)(=O)n2c(C)cc3c(Nc4c(F)cc(N(Cc5ccccc5)Cc5ccccc5)cc4F)ccnc32)cc1
• InChI: InChI=1S/C35H30F2N4O2S/c1-24-13-15-29(16-14-24)44(42,43)41-25(2)19-30-33(17-18-38-35(30)41)39-34-31(36)20-28(21-32(34)37)40(22-26-9-5-3-6-10-26)23-27-11-7-4-8-12-27/h3-21H,22-23H2,1-2H3,(H,38,39)
• InChIKey: IDKXXMAKWSVSAO-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.71
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dibenzyl-2,6-difluoro-1-N-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzene-1,4-diamine?

The IUPAC name of 4-N,4-N-dibenzyl-2,6-difluoro-1-N-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzene-1,4-diamine (CID 135061644) is 4-N,4-N-dibenzyl-2,6-difluoro-1-N-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzene-1,4-diamine.

What is the SMILES notation for 4-N,4-N-dibenzyl-2,6-difluoro-1-N-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzene-1,4-diamine?

The canonical SMILES for 4-N,4-N-dibenzyl-2,6-difluoro-1-N-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzene-1,4-diamine is Cc1ccc(S(=O)(=O)n2c(C)cc3c(Nc4c(F)cc(N(Cc5ccccc5)Cc5ccccc5)cc4F)ccnc32)cc1.

What is the InChIKey of 4-N,4-N-dibenzyl-2,6-difluoro-1-N-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzene-1,4-diamine?

The InChIKey is IDKXXMAKWSVSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F2N4O2S/c1-24-13-15-29(16-14-24)44(42,43)41-25(2)19-30-33(17-18-38-35(30)41)39-34-31(36)20-28(21-32(34)37)40(22-26-9-5-3-6-10-26)23-27-11-7-4-8-12-27/h3-21H,22-23H2,1-2H3,(H,38,39).

What are the key properties of 4-N,4-N-dibenzyl-2,6-difluoro-1-N-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzene-1,4-diamine?

4-N,4-N-dibenzyl-2,6-difluoro-1-N-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzene-1,4-diamine has a molecular weight of 608.71 g/mol, XLogP of 8.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,4-N-dibenzyl-2,6-difluoro-1-N-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzene-1,4-diamine is sourced from PubChem (CID 135061644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).