2-[3-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide

C24H27BrN4O4 — CID 67138634

About 2-[3-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide

2-[3-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide (PubChem CID 67138634) has the molecular formula C24H27BrN4O4 and a molecular weight of 515.41 g/mol. Its IUPAC name is 2-[3-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide.

Molecular Properties

• Compound Name: 2-[3-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide
• PubChem CID: 67138634
• Molecular Formula: C24H27BrN4O4
• Molecular Weight: 515.41 g/mol
• Exact Mass: 514.12
• IUPAC Name: 2-[3-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(OCC(=O)O)cc(N2CCCC2)c1
• InChI: InChI=1S/C24H26N4O4.BrH/c25-24-23-16(5-6-20(26-23)15-3-4-15)12-28(24)13-21(29)17-9-18(27-7-1-2-8-27)11-19(10-17)32-14-22(30)31;/h5-6,9-11,15,25H,1-4,7-8,12-14H2,(H,30,31);1H/b25-24-
• InChIKey: CLVOFQODPAYABZ-BJFQDICYSA-N
• XLogP: 3.62
• TPSA: 106.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.41
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide?

The IUPAC name of 2-[3-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide (CID 67138634) is 2-[3-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide.

What is the SMILES notation for 2-[3-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide?

The canonical SMILES for 2-[3-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide is Br.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(OCC(=O)O)cc(N2CCCC2)c1.

What is the InChIKey of 2-[3-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide?

The InChIKey is CLVOFQODPAYABZ-BJFQDICYSA-N. The full InChI is InChI=1S/C24H26N4O4.BrH/c25-24-23-16(5-6-20(26-23)15-3-4-15)12-28(24)13-21(29)17-9-18(27-7-1-2-8-27)11-19(10-17)32-14-22(30)31;/h5-6,9-11,15,25H,1-4,7-8,12-14H2,(H,30,31);1H/b25-24-;.

What are the key properties of 2-[3-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide?

2-[3-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide has a molecular weight of 515.41 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide is sourced from PubChem (CID 67138634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).