5-[3-(cyanomethyl)-3-[4-[1-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyrazine-2-carboxylic acid

C36H48N8O3 — CID 150279965

About 5-[3-(cyanomethyl)-3-[4-[1-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyrazine-2-carboxylic acid

5-[3-(cyanomethyl)-3-[4-[1-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 150279965) has the molecular formula C36H48N8O3 and a molecular weight of 640.83 g/mol. Its IUPAC name is 5-[3-(cyanomethyl)-3-[4-[1-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-(cyanomethyl)-3-[4-[1-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyrazine-2-carboxylic acid
• PubChem CID: 150279965
• Molecular Formula: C36H48N8O3
• Molecular Weight: 640.83 g/mol
• Exact Mass: 640.38
• IUPAC Name: 5-[3-(cyanomethyl)-3-[4-[1-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyrazine-2-carboxylic acid
• SMILES: CC(C)(C)CCCCCCCCCCCOCn1ccc2c(-c3cnn(C4(CC#N)CN(c5cnc(C(=O)O)cn5)C4)c3)ccnc21
• InChI: InChI=1S/C36H48N8O3/c1-35(2,3)15-11-9-7-5-4-6-8-10-12-20-47-27-42-19-14-30-29(13-18-38-33(30)42)28-21-41-44(24-28)36(16-17-37)25-43(26-36)32-23-39-31(22-40-32)34(45)46/h13-14,18-19,21-24H,4-12,15-16,20,25-27H2,1-3H3,(H,45,46)
• InChIKey: GFJHRIRLIIFNNB-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 134.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.83
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyanomethyl)-3-[4-[1-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyrazine-2-carboxylic acid?

The IUPAC name of 5-[3-(cyanomethyl)-3-[4-[1-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyrazine-2-carboxylic acid (CID 150279965) is 5-[3-(cyanomethyl)-3-[4-[1-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyrazine-2-carboxylic acid.

What is the SMILES notation for 5-[3-(cyanomethyl)-3-[4-[1-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyrazine-2-carboxylic acid?

The canonical SMILES for 5-[3-(cyanomethyl)-3-[4-[1-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyrazine-2-carboxylic acid is CC(C)(C)CCCCCCCCCCCOCn1ccc2c(-c3cnn(C4(CC#N)CN(c5cnc(C(=O)O)cn5)C4)c3)ccnc21.

What is the InChIKey of 5-[3-(cyanomethyl)-3-[4-[1-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyrazine-2-carboxylic acid?

The InChIKey is GFJHRIRLIIFNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N8O3/c1-35(2,3)15-11-9-7-5-4-6-8-10-12-20-47-27-42-19-14-30-29(13-18-38-33(30)42)28-21-41-44(24-28)36(16-17-37)25-43(26-36)32-23-39-31(22-40-32)34(45)46/h13-14,18-19,21-24H,4-12,15-16,20,25-27H2,1-3H3,(H,45,46).

What are the key properties of 5-[3-(cyanomethyl)-3-[4-[1-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyrazine-2-carboxylic acid?

5-[3-(cyanomethyl)-3-[4-[1-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 640.83 g/mol, XLogP of 7.44, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(cyanomethyl)-3-[4-[1-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 150279965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).