tert-butyl (3S)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate

C39H39N5O6S — CID 118537631

About tert-butyl (3S)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate (PubChem CID 118537631) has the molecular formula C39H39N5O6S and a molecular weight of 705.84 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate
• PubChem CID: 118537631
• Molecular Formula: C39H39N5O6S
• Molecular Weight: 705.84 g/mol
• Exact Mass: 705.26
• IUPAC Name: tert-butyl (3S)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(-c3ccnc4c3cc(-c3ccc(N5CCOCC5)cc3)n4S(=O)(=O)c3ccccc3)cc2C#N)C1
• InChI: InChI=1S/C39H39N5O6S/c1-39(2,3)50-38(45)43-18-16-31(26-43)49-36-14-11-28(23-29(36)25-40)33-15-17-41-37-34(33)24-35(44(37)51(46,47)32-7-5-4-6-8-32)27-9-12-30(13-10-27)42-19-21-48-22-20-42/h4-15,17,23-24,31H,16,18-22,26H2,1-3H3/t31-/m0/s1
• InChIKey: KEDBBMYNTSFDJJ-HKBQPEDESA-N
• XLogP: 6.70
• TPSA: 126.99 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.84
LogP ≤ 5	6.70
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 tert-butyl (3S)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate (CID 118537631) is tert-butyl (3S)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(-c3ccnc4c3cc(-c3ccc(N5CCOCC5)cc3)n4S(=O)(=O)c3ccccc3)cc2C#N)C1.

What is the InChIKey of tert-butyl (3S)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate?

The InChIKey is KEDBBMYNTSFDJJ-HKBQPEDESA-N. The full InChI is InChI=1S/C39H39N5O6S/c1-39(2,3)50-38(45)43-18-16-31(26-43)49-36-14-11-28(23-29(36)25-40)33-15-17-41-37-34(33)24-35(44(37)51(46,47)32-7-5-4-6-8-32)27-9-12-30(13-10-27)42-19-21-48-22-20-42/h4-15,17,23-24,31H,16,18-22,26H2,1-3H3/t31-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate has a molecular weight of 705.84 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118537631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).