5-[[7-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[(2,4-dimethoxyphenyl)methyl]-1-oxopyrrolo[1,2-a]pyrazin-4-yl]methyl]-2-fluorobenzonitrile

C37H28FN5O5S — CID 67443640

About 5-[[7-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[(2,4-dimethoxyphenyl)methyl]-1-oxopyrrolo[1,2-a]pyrazin-4-yl]methyl]-2-fluorobenzonitrile

5-[[7-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[(2,4-dimethoxyphenyl)methyl]-1-oxopyrrolo[1,2-a]pyrazin-4-yl]methyl]-2-fluorobenzonitrile (PubChem CID 67443640) has the molecular formula C37H28FN5O5S and a molecular weight of 673.73 g/mol. Its IUPAC name is 5-[[7-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[(2,4-dimethoxyphenyl)methyl]-1-oxopyrrolo[1,2-a]pyrazin-4-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 5-[[7-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[(2,4-dimethoxyphenyl)methyl]-1-oxopyrrolo[1,2-a]pyrazin-4-yl]methyl]-2-fluorobenzonitrile
• PubChem CID: 67443640
• Molecular Formula: C37H28FN5O5S
• Molecular Weight: 673.73 g/mol
• Exact Mass: 673.18
• IUPAC Name: 5-[[7-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[(2,4-dimethoxyphenyl)methyl]-1-oxopyrrolo[1,2-a]pyrazin-4-yl]methyl]-2-fluorobenzonitrile
• SMILES: COc1ccc(Cn2cc(Cc3ccc(F)c(C#N)c3)n3cc(-c4cn(S(=O)(=O)c5ccccc5)c5ncccc45)cc3c2=O)c(OC)c1
• InChI: InChI=1S/C37H28FN5O5S/c1-47-29-12-11-25(35(18-29)48-2)20-41-22-28(16-24-10-13-33(38)26(15-24)19-39)42-21-27(17-34(42)37(41)44)32-23-43(36-31(32)9-6-14-40-36)49(45,46)30-7-4-3-5-8-30/h3-15,17-18,21-23H,16,20H2,1-2H3
• InChIKey: MWONMUPQMJBDLZ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 120.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.73
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[7-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[(2,4-dimethoxyphenyl)methyl]-1-oxopyrrolo[1,2-a]pyrazin-4-yl]methyl]-2-fluorobenzonitrile?

The IUPAC name of 5-[[7-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[(2,4-dimethoxyphenyl)methyl]-1-oxopyrrolo[1,2-a]pyrazin-4-yl]methyl]-2-fluorobenzonitrile (CID 67443640) is 5-[[7-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[(2,4-dimethoxyphenyl)methyl]-1-oxopyrrolo[1,2-a]pyrazin-4-yl]methyl]-2-fluorobenzonitrile.

What is the SMILES notation for 5-[[7-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[(2,4-dimethoxyphenyl)methyl]-1-oxopyrrolo[1,2-a]pyrazin-4-yl]methyl]-2-fluorobenzonitrile?

The canonical SMILES for 5-[[7-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[(2,4-dimethoxyphenyl)methyl]-1-oxopyrrolo[1,2-a]pyrazin-4-yl]methyl]-2-fluorobenzonitrile is COc1ccc(Cn2cc(Cc3ccc(F)c(C#N)c3)n3cc(-c4cn(S(=O)(=O)c5ccccc5)c5ncccc45)cc3c2=O)c(OC)c1.

What is the InChIKey of 5-[[7-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[(2,4-dimethoxyphenyl)methyl]-1-oxopyrrolo[1,2-a]pyrazin-4-yl]methyl]-2-fluorobenzonitrile?

The InChIKey is MWONMUPQMJBDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28FN5O5S/c1-47-29-12-11-25(35(18-29)48-2)20-41-22-28(16-24-10-13-33(38)26(15-24)19-39)42-21-27(17-34(42)37(41)44)32-23-43(36-31(32)9-6-14-40-36)49(45,46)30-7-4-3-5-8-30/h3-15,17-18,21-23H,16,20H2,1-2H3.

What are the key properties of 5-[[7-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[(2,4-dimethoxyphenyl)methyl]-1-oxopyrrolo[1,2-a]pyrazin-4-yl]methyl]-2-fluorobenzonitrile?

5-[[7-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[(2,4-dimethoxyphenyl)methyl]-1-oxopyrrolo[1,2-a]pyrazin-4-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 673.73 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[7-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[(2,4-dimethoxyphenyl)methyl]-1-oxopyrrolo[1,2-a]pyrazin-4-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 67443640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).