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

C33H35N5O4 — CID 118537671

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

tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 118537671) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is tert-butyl (3S)-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 (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate
• PubChem CID: 118537671
• Molecular Formula: C33H35N5O4
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.27
• IUPAC Name: tert-butyl (3S)-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
• InChI: InChI=1S/C33H35N5O4/c1-33(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/h4-10,12,18-19,26H,11,13-17,21H2,1-3H3,(H,35,36)/t26-/m0/s1
• InChIKey: PGWZKQWUSCEIIM-SANMLTNESA-N
• XLogP: 5.99
• TPSA: 103.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[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 (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate (CID 118537671) is tert-butyl (3S)-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 (3S)-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 (3S)-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.

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

The InChIKey is PGWZKQWUSCEIIM-SANMLTNESA-N. The full InChI is InChI=1S/C33H35N5O4/c1-33(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/h4-10,12,18-19,26H,11,13-17,21H2,1-3H3,(H,35,36)/t26-/m0/s1.

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

tert-butyl (3S)-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 565.67 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-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 118537671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).