Tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate

C₇₂H₇₄N₁₀O₁₀S — CID 158633868

About Tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate

Tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 158633868) has the molecular formula C₇₂H₇₄N₁₀O₁₀S and a molecular weight of 1271.51 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate
• PubChem CID: 158633868
• Molecular Formula: C₇₂H₇₄N₁₀O₁₀S
• Molecular Weight: 1271.51 g/mol
• Exact Mass: 1270.53
• IUPAC Name: tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4c3cc(-c3ccc(N5CCOCC5)cc3)n4S(=O)(=O)c3ccccc3)cc2C#N)C1
• InChI: InChI=1S/C39H39N5O6S.C33H35N5O4/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;1-33(2,3)42-32(39)38-13-11-26(21-38)41-30-9-6-23(18-24(30)20-34)27-10-12-35-31-28(27)19-29(36-31)22-4-7-25(8-5-22)37-14-16-40-17-15-37/h4-15,17,23-24,31H,16,18-22,26H2,1-3H3;4-10,12,18-19,26H,11,13-17,21H2,1-3H3,(H,35,36)/t31-;26-/m11/s1
• InChIKey: HZNGHWTZBBRRMY-WXBJTJNVSA-N
• XLogP: 12.70
• TPSA: 230.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.51
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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 (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate?

The IUPAC name of Tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate (CID 158633868) is tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate.

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

The canonical SMILES for Tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.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 (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate?

The InChIKey is HZNGHWTZBBRRMY-WXBJTJNVSA-N. The full InChI is InChI=1S/C39H39N5O6S.C33H35N5O4/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;1-33(2,3)42-32(39)38-13-11-26(21-38)41-30-9-6-23(18-24(30)20-34)27-10-12-35-31-28(27)19-29(36-31)22-4-7-25(8-5-22)37-14-16-40-17-15-37/h4-15,17,23-24,31H,16,18-22,26H2,1-3H3;4-10,12,18-19,26H,11,13-17,21H2,1-3H3,(H,35,36)/t31-;26-/m11/s1.

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

Tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 1271.51 g/mol, XLogP of 12.70, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158633868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158633868 — identifiers, structure, computed properties (public domain)

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