2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

C32H34N6O3 — CID 118537349

About 2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 118537349) has the molecular formula C32H34N6O3 and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
• PubChem CID: 118537349
• Molecular Formula: C32H34N6O3
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.27
• IUPAC Name: 2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
• SMILES: CN(C)CC(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1
• InChI: InChI=1S/C32H34N6O3/c1-36(2)21-31(39)38-12-10-26(20-38)41-30-8-5-23(17-24(30)19-33)27-9-11-34-32-28(27)18-29(35-32)22-3-6-25(7-4-22)37-13-15-40-16-14-37/h3-9,11,17-18,26H,10,12-16,20-21H2,1-2H3,(H,34,35)/t26-/m1/s1
• InChIKey: RBZVUJXWMRVFLP-AREMUKBSSA-N
• XLogP: 4.15
• TPSA: 97.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.15
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 2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?

The IUPAC name of 2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 118537349) is 2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

What is the SMILES notation for 2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?

The canonical SMILES for 2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is CN(C)CC(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.

What is the InChIKey of 2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?

The InChIKey is RBZVUJXWMRVFLP-AREMUKBSSA-N. The full InChI is InChI=1S/C32H34N6O3/c1-36(2)21-31(39)38-12-10-26(20-38)41-30-8-5-23(17-24(30)19-33)27-9-11-34-32-28(27)18-29(35-32)22-3-6-25(7-4-22)37-13-15-40-16-14-37/h3-9,11,17-18,26H,10,12-16,20-21H2,1-2H3,(H,34,35)/t26-/m1/s1.

What are the key properties of 2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?

2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 550.66 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118537349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).