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

C31H31N5O4 — CID 118537449

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

2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 118537449) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[(3R)-1-(2-hydroxypropanoyl)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-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
• PubChem CID: 118537449
• Molecular Formula: C31H31N5O4
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.24
• IUPAC Name: 2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
• SMILES: CC(O)C(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1
• InChI: InChI=1S/C31H31N5O4/c1-20(37)31(38)36-11-9-25(19-36)40-29-7-4-22(16-23(29)18-32)26-8-10-33-30-27(26)17-28(34-30)21-2-5-24(6-3-21)35-12-14-39-15-13-35/h2-8,10,16-17,20,25,37H,9,11-15,19H2,1H3,(H,33,34)/t20?,25-/m1/s1
• InChIKey: ZTZIUAYGMJBGIE-GBAXHLBXSA-N
• XLogP: 3.97
• TPSA: 114.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
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-hydroxypropanoyl)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-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 118537449) is 2-[(3R)-1-(2-hydroxypropanoyl)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-hydroxypropanoyl)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-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is CC(O)C(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.

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

The InChIKey is ZTZIUAYGMJBGIE-GBAXHLBXSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-20(37)31(38)36-11-9-25(19-36)40-29-7-4-22(16-23(29)18-32)26-8-10-33-30-27(26)17-28(34-30)21-2-5-24(6-3-21)35-12-14-39-15-13-35/h2-8,10,16-17,20,25,37H,9,11-15,19H2,1H3,(H,33,34)/t20?,25-/m1/s1.

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

2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 537.62 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118537449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).