5-[1-(benzenesulfonyl)-2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C38H34N6O5S — CID 118553711

About 5-[1-(benzenesulfonyl)-2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[1-(benzenesulfonyl)-2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118553711) has the molecular formula C38H34N6O5S and a molecular weight of 686.79 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[1-(benzenesulfonyl)-2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 118553711
• Molecular Formula: C38H34N6O5S
• Molecular Weight: 686.79 g/mol
• Exact Mass: 686.23
• IUPAC Name: 5-[1-(benzenesulfonyl)-2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: N#CCC(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4n3S(=O)(=O)c3ccccc3)cc2)CC1
• InChI: InChI=1S/C38H34N6O5S/c39-16-12-37(45)43-20-18-42(19-21-43)30-9-6-27(7-10-30)35-25-34-33(13-17-41-38(34)44(35)50(46,47)32-4-2-1-3-5-32)28-8-11-36(29(24-28)26-40)49-31-14-22-48-23-15-31/h1-11,13,17,24-25,31H,12,14-15,18-23H2
• InChIKey: PRBXBHOAEYOBRF-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 141.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.79
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[1-(benzenesulfonyl)-2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118553711) is 5-[1-(benzenesulfonyl)-2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-[1-(benzenesulfonyl)-2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#CCC(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4n3S(=O)(=O)c3ccccc3)cc2)CC1.

What is the InChIKey of 5-[1-(benzenesulfonyl)-2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is PRBXBHOAEYOBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N6O5S/c39-16-12-37(45)43-20-18-42(19-21-43)30-9-6-27(7-10-30)35-25-34-33(13-17-41-38(34)44(35)50(46,47)32-4-2-1-3-5-32)28-8-11-36(29(24-28)26-40)49-31-14-22-48-23-15-31/h1-11,13,17,24-25,31H,12,14-15,18-23H2.

What are the key properties of 5-[1-(benzenesulfonyl)-2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

5-[1-(benzenesulfonyl)-2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 686.79 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(benzenesulfonyl)-2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118553711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).